5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C115H131N19O9S2 — CID 159019591

About 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 159019591) has the molecular formula C115H131N19O9S2 and a molecular weight of 1987.57 g/mol. Its IUPAC name is 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 159019591
• Molecular Formula: C115H131N19O9S2
• Molecular Weight: 1987.57 g/mol
• Exact Mass: 1985.98
• IUPAC Name: 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(C)=O)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C5=CNC(=C)C=C5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccccc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C32H41N5O2.C31H39N5O2.C28H27N5O2S.C24H24N4O3S/c1-7-28(38)36-15-14-32(20-36)17-25(18-32)37-27-13-10-23(19-33-22(3)31(4,5)6)16-26(27)34-30(37)35-29(39)24-11-8-21(2)9-12-24;1-6-27(37)35-15-14-31(20-35)17-24(18-31)36-26-13-12-22(19-32-21(2)30(3,4)5)16-25(26)33-29(36)34-28(38)23-10-8-7-9-11-23;1-3-25(34)32-13-12-28(17-32)14-20(15-28)33-22-7-5-4-6-21(22)30-27(33)31-26(35)24-11-10-23(36-24)19-9-8-18(2)29-16-19;1-3-21(30)27-11-10-24(14-27)12-16(13-24)28-18-7-5-4-6-17(18)25-23(28)26-22(31)20-9-8-19(32-20)15(2)29/h7-13,16,22,25,33H,1,14-15,17-20H2,2-6H3,(H,34,35,39);6-13,16,21,24,32H,1,14-15,17-20H2,2-5H3,(H,33,34,38);3-11,16,20,29H,1-2,12-15,17H2,(H,30,31,35);3-9,16H,1,10-14H2,2H3,(H,25,26,31)/t22-,25?,32?;21-,24?,31?;;/m00../s1
• InChIKey: JTNDUGASFWYCTC-DBYLZEPYSA-N
• XLogP: 20.81
• TPSA: 322.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.57
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 159019591) is 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(C)=O)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C5=CNC(=C)C=C5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccccc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.

What is the InChIKey of 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is JTNDUGASFWYCTC-DBYLZEPYSA-N. The full InChI is InChI=1S/C32H41N5O2.C31H39N5O2.C28H27N5O2S.C24H24N4O3S/c1-7-28(38)36-15-14-32(20-36)17-25(18-32)37-27-13-10-23(19-33-22(3)31(4,5)6)16-26(27)34-30(37)35-29(39)24-11-8-21(2)9-12-24;1-6-27(37)35-15-14-31(20-35)17-24(18-31)36-26-13-12-22(19-32-21(2)30(3,4)5)16-25(26)33-29(36)34-28(38)23-10-8-7-9-11-23;1-3-25(34)32-13-12-28(17-32)14-20(15-28)33-22-7-5-4-6-21(22)30-27(33)31-26(35)24-11-10-23(36-24)19-9-8-18(2)29-16-19;1-3-21(30)27-11-10-24(14-27)12-16(13-24)28-18-7-5-4-6-17(18)25-23(28)26-22(31)20-9-8-19(32-20)15(2)29/h7-13,16,22,25,33H,1,14-15,17-20H2,2-6H3,(H,34,35,39);6-13,16,21,24,32H,1,14-15,17-20H2,2-5H3,(H,33,34,38);3-11,16,20,29H,1-2,12-15,17H2,(H,30,31,35);3-9,16H,1,10-14H2,2H3,(H,25,26,31)/t22-,25?,32?;21-,24?,31?;;/m00../s1.

What are the key properties of 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 1987.57 g/mol, XLogP of 20.81, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide;5-(6-methylidene-1H-pyridin-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 159019591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).