8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen

C25H35N7O3S2 — CID 154653518

IUPAC8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN6C(=O)OCC6(C)C5)cc4s3)C2)nc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29N7O3S2.3H2/c1-25-13-31(7-8-32(25)24(34)35-14-25)21(33)15-3-6-19-20(9-15)37-23(30-19)29-17-5-4-16(10-17)28-22-26-11-18(36-2)12-27-22;;;/h3,6,9,11-12,16-17H,4-5,7-8,10,13-14H2,1-2H3,(H,29,30)(H,26,27,28);3*1H/t16-,17-,25?;;;/m0.../s1
InChIKeyHFPDZCSFEZMNSG-NRRLMHLNSA-N
MW545.74 g/mol
LogP4.66
Rot. Bonds6

About 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen

8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen (PubChem CID 154653518) has the molecular formula C25H35N7O3S2 and a molecular weight of 545.74 g/mol. Its IUPAC name is 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen.

Molecular Properties

Compound Name8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen
PubChem CID154653518
Molecular FormulaC25H35N7O3S2
Molecular Weight545.74 g/mol
Exact Mass545.22
IUPAC Name8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN6C(=O)OCC6(C)C5)cc4s3)C2)nc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29N7O3S2.3H2/c1-25-13-31(7-8-32(25)24(34)35-14-25)21(33)15-3-6-19-20(9-15)37-23(30-19)29-17-5-4-16(10-17)28-22-26-11-18(36-2)12-27-22;;;/h3,6,9,11-12,16-17H,4-5,7-8,10,13-14H2,1-2H3,(H,29,30)(H,26,27,28);3*1H/t16-,17-,25?;;;/m0.../s1
InChIKeyHFPDZCSFEZMNSG-NRRLMHLNSA-N
XLogP4.66
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.74
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen with MolForge

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Related Compounds

(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 155005877
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653688
4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653537
N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653801
[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 155005881
1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
CID 154653561
(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;molecular hydrogen
CID 154653457
N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide
CID 154604204
7-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 154653449
6-azaspiro[3.4]octan-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone
CID 165056326
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide
CID 154653938

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen?
The IUPAC name of 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen (CID 154653518) is 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen.
What is the SMILES notation for 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen?
The canonical SMILES for 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN6C(=O)OCC6(C)C5)cc4s3)C2)nc1.[H][H].[H][H].[H][H].
What is the InChIKey of 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen?
The InChIKey is HFPDZCSFEZMNSG-NRRLMHLNSA-N. The full InChI is InChI=1S/C25H29N7O3S2.3H2/c1-25-13-31(7-8-32(25)24(34)35-14-25)21(33)15-3-6-19-20(9-15)37-23(30-19)29-17-5-4-16(10-17)28-22-26-11-18(36-2)12-27-22;;;/h3,6,9,11-12,16-17H,4-5,7-8,10,13-14H2,1-2H3,(H,29,30)(H,26,27,28);3*1H/t16-,17-,25?;;;/m0.../s1.
What are the key properties of 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen?
8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen has a molecular weight of 545.74 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen is sourced from PubChem (CID 154653518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).