[(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)

C116H150N30O12S13 — CID 161478257

About [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)

[(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol) (PubChem CID 161478257) has the molecular formula C116H150N30O12S13 and a molecular weight of 2573.54 g/mol. Its IUPAC name is [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol).

Molecular Properties

• Compound Name: [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)
• PubChem CID: 161478257
• Molecular Formula: C116H150N30O12S13
• Molecular Weight: 2573.54 g/mol
• Exact Mass: 2570.84
• IUPAC Name: [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)
• SMILES: C=S(=O)(c1ccc2nc(NC[C@@H](CO)CNc3ncc(SC)cn3)sc2c1)N1CCOCC1.C=S(=O)(c1ccc2nc(NC[C@H](CO)CNc3ncc(SC)cn3)sc2c1)N1CCOCC1.C=S(=O)(c1ccc2nc(NC[C@H](CO)CNc3ncc(SC)cn3)sc2c1)N1CCOCC1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CCCC6)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H]6C[C@H](O)C[C@]6(C)C5)cc4s3)C2)nc1
• InChI: InChI=1S/C27H34N6OS2.C26H32N6O2S2.3C21H28N6O3S3/c1-35-21-16-28-25(29-17-21)30-19-5-6-20(15-19)31-26-32-22-7-4-18(14-23(22)36-26)24(34)33-12-10-27(11-13-33)8-2-3-9-27;1-26-10-19(33)8-16(26)13-32(14-26)23(34)15-3-6-21-22(7-15)36-25(31-21)30-18-5-4-17(9-18)29-24-27-11-20(35-2)12-28-24;3*1-31-16-12-23-20(24-13-16)22-10-15(14-28)11-25-21-26-18-4-3-17(9-19(18)32-21)33(2,29)27-5-7-30-8-6-27/h4,7,14,16-17,19-20H,2-3,5-6,8-13,15H2,1H3,(H,31,32)(H,28,29,30);3,6-7,11-12,16-19,33H,4-5,8-10,13-14H2,1-2H3,(H,30,31)(H,27,28,29);3*3-4,9,12-13,15,28H,2,5-8,10-11,14H2,1H3,(H,25,26)(H,22,23,24)/t19-,20-;16-,17-,18-,19-,26+;3*15-,33?/m00110/s1
• InChIKey: WDZUCQYGCJSYMO-IWVBHIEUSA-N
• XLogP: 17.33
• TPSA: 523.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 47
• Rotatable Bonds: 42
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2573.54
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)?

The IUPAC name of [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol) (CID 161478257) is [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol).

What is the SMILES notation for [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)?

The canonical SMILES for [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol) is C=S(=O)(c1ccc2nc(NC[C@@H](CO)CNc3ncc(SC)cn3)sc2c1)N1CCOCC1.C=S(=O)(c1ccc2nc(NC[C@H](CO)CNc3ncc(SC)cn3)sc2c1)N1CCOCC1.C=S(=O)(c1ccc2nc(NC[C@H](CO)CNc3ncc(SC)cn3)sc2c1)N1CCOCC1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CCCC6)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H]6C[C@H](O)C[C@]6(C)C5)cc4s3)C2)nc1.

What is the InChIKey of [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)?

The InChIKey is WDZUCQYGCJSYMO-IWVBHIEUSA-N. The full InChI is InChI=1S/C27H34N6OS2.C26H32N6O2S2.3C21H28N6O3S3/c1-35-21-16-28-25(29-17-21)30-19-5-6-20(15-19)31-26-32-22-7-4-18(14-23(22)36-26)24(34)33-12-10-27(11-13-33)8-2-3-9-27;1-26-10-19(33)8-16(26)13-32(14-26)23(34)15-3-6-21-22(7-15)36-25(31-21)30-18-5-4-17(9-18)29-24-27-11-20(35-2)12-28-24;3*1-31-16-12-23-20(24-13-16)22-10-15(14-28)11-25-21-26-18-4-3-17(9-19(18)32-21)33(2,29)27-5-7-30-8-6-27/h4,7,14,16-17,19-20H,2-3,5-6,8-13,15H2,1H3,(H,31,32)(H,28,29,30);3,6-7,11-12,16-19,33H,4-5,8-10,13-14H2,1-2H3,(H,30,31)(H,27,28,29);3*3-4,9,12-13,15,28H,2,5-8,10-11,14H2,1H3,(H,25,26)(H,22,23,24)/t19-,20-;16-,17-,18-,19-,26+;3*15-,33?/m00110/s1.

What are the key properties of [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol)?

[(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol) has a molecular weight of 2573.54 g/mol, XLogP of 17.33, 42 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5S,6aR)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;8-azaspiro[4.5]decan-8-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(2S)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol;bis((2R)-2-[[[6-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-1,3-benzothiazol-2-yl]amino]methyl]-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-1-ol) is sourced from PubChem (CID 161478257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).