[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone

C128H146N24O6S12 — CID 165079152

IUPAC[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone
SMILESC=S1(=O)CCN(C(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)CC1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCN6CCC[C@@H]6C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCSCC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCn6cncc6C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5Cc6c[nH]cc6C5)cc4s3)C2)nc1
InChIInChI=1S/C27H33N5OS2.C26H28N6OS2.C26H27N5OS2.C25H30N4O2S3.C24H28N4OS3/c1-34-22-15-28-25(29-16-22)12-18-4-5-19(11-18)13-26-30-23-7-6-20(14-24(23)35-26)27(33)32-10-9-31-8-2-3-21(31)17-32;1-34-21-13-28-24(29-14-21)9-17-2-3-18(8-17)10-25-30-22-5-4-19(11-23(22)35-25)26(33)31-6-7-32-16-27-12-20(32)15-31;1-33-21-12-28-24(29-13-21)7-16-2-3-17(6-16)8-25-30-22-5-4-18(9-23(22)34-25)26(32)31-14-19-10-27-11-20(19)15-31;1-32-20-15-26-23(27-16-20)12-17-3-4-18(11-17)13-24-28-21-6-5-19(14-22(21)33-24)25(30)29-7-9-34(2,31)10-8-29;1-30-19-14-25-22(26-15-19)11-16-2-3-17(10-16)12-23-27-20-5-4-18(13-21(20)32-23)24(29)28-6-8-31-9-7-28/h6-7,14-16,18-19,21H,2-5,8-13,17H2,1H3;4-5,11-14,16-18H,2-3,6-10,15H2,1H3;4-5,9-13,16-17,27H,2-3,6-8,14-15H2,1H3;5-6,14-18H,2-4,7-13H2,1H3;4-5,13-17H,2-3,6-12H2,1H3/t18-,19-,21+;17-,18-;16-,17-;17-,18-;16-,17-/m00000/s1
InChIKeyUVGZMHMWFHDQSO-ZMODKTRGSA-N
MW2501.54 g/mol
LogP24.67
Rot. Bonds30

About [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone

[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone (PubChem CID 165079152) has the molecular formula C128H146N24O6S12 and a molecular weight of 2501.54 g/mol. Its IUPAC name is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone
PubChem CID165079152
Molecular FormulaC128H146N24O6S12
Molecular Weight2501.54 g/mol
Exact Mass2498.85
IUPAC Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone
SMILESC=S1(=O)CCN(C(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)CC1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCN6CCC[C@@H]6C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCSCC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCn6cncc6C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5Cc6c[nH]cc6C5)cc4s3)C2)nc1
InChIInChI=1S/C27H33N5OS2.C26H28N6OS2.C26H27N5OS2.C25H30N4O2S3.C24H28N4OS3/c1-34-22-15-28-25(29-16-22)12-18-4-5-19(11-18)13-26-30-23-7-6-20(14-24(23)35-26)27(33)32-10-9-31-8-2-3-21(31)17-32;1-34-21-13-28-24(29-14-21)9-17-2-3-18(8-17)10-25-30-22-5-4-19(11-23(22)35-25)26(33)31-6-7-32-16-27-12-20(32)15-31;1-33-21-12-28-24(29-13-21)7-16-2-3-17(6-16)8-25-30-22-5-4-18(9-23(22)34-25)26(32)31-14-19-10-27-11-20(19)15-31;1-32-20-15-26-23(27-16-20)12-17-3-4-18(11-17)13-24-28-21-6-5-19(14-22(21)33-24)25(30)29-7-9-34(2,31)10-8-29;1-30-19-14-25-22(26-15-19)11-16-2-3-17(10-16)12-23-27-20-5-4-18(13-21(20)32-23)24(29)28-6-8-31-9-7-28/h6-7,14-16,18-19,21H,2-5,8-13,17H2,1H3;4-5,11-14,16-18H,2-3,6-10,15H2,1H3;4-5,9-13,16-17,27H,2-3,6-8,14-15H2,1H3;5-6,14-18H,2-4,7-13H2,1H3;4-5,13-17H,2-3,6-12H2,1H3/t18-,19-,21+;17-,18-;16-,17-;17-,18-;16-,17-/m00000/s1
InChIKeyUVGZMHMWFHDQSO-ZMODKTRGSA-N
XLogP24.67
TPSA348.82 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002501.54
LogP ≤ 524.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone (CID 165079152) is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone is C=S1(=O)CCN(C(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)CC1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCN6CCC[C@@H]6C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCSCC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCn6cncc6C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5Cc6c[nH]cc6C5)cc4s3)C2)nc1.
What is the InChIKey of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is UVGZMHMWFHDQSO-ZMODKTRGSA-N. The full InChI is InChI=1S/C27H33N5OS2.C26H28N6OS2.C26H27N5OS2.C25H30N4O2S3.C24H28N4OS3/c1-34-22-15-28-25(29-16-22)12-18-4-5-19(11-18)13-26-30-23-7-6-20(14-24(23)35-26)27(33)32-10-9-31-8-2-3-21(31)17-32;1-34-21-13-28-24(29-14-21)9-17-2-3-18(8-17)10-25-30-22-5-4-19(11-23(22)35-25)26(33)31-6-7-32-16-27-12-20(32)15-31;1-33-21-12-28-24(29-13-21)7-16-2-3-17(6-16)8-25-30-22-5-4-18(9-23(22)34-25)26(32)31-14-19-10-27-11-20(19)15-31;1-32-20-15-26-23(27-16-20)12-17-3-4-18(11-17)13-24-28-21-6-5-19(14-22(21)33-24)25(30)29-7-9-34(2,31)10-8-29;1-30-19-14-25-22(26-15-19)11-16-2-3-17(10-16)12-23-27-20-5-4-18(13-21(20)32-23)24(29)28-6-8-31-9-7-28/h6-7,14-16,18-19,21H,2-5,8-13,17H2,1H3;4-5,11-14,16-18H,2-3,6-10,15H2,1H3;4-5,9-13,16-17,27H,2-3,6-8,14-15H2,1H3;5-6,14-18H,2-4,7-13H2,1H3;4-5,13-17H,2-3,6-12H2,1H3/t18-,19-,21+;17-,18-;16-,17-;17-,18-;16-,17-/m00000/s1.
What are the key properties of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone?
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 2501.54 g/mol, XLogP of 24.67, 30 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;4,6-dihydro-2H-pyrrolo[3,4-c]pyrrol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 165079152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).