N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride

C69H62ClN11O6S3 — CID 158802323

About N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride

N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride (PubChem CID 158802323) has the molecular formula C69H62ClN11O6S3 and a molecular weight of 1272.98 g/mol. Its IUPAC name is N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride
• PubChem CID: 158802323
• Molecular Formula: C69H62ClN11O6S3
• Molecular Weight: 1272.98 g/mol
• Exact Mass: 1271.37
• IUPAC Name: N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccc(C#N)cc5)s4)nc4ccccc43)C2)C1.Cl.N#Cc1ccc(-c2ccc(C(=O)Nc3nc4ccccc4n3C3CC4(CCNC4)C3)s2)cc1.N#Cc1ccc(-c2cccs2)cc1.O=C=O
• InChI: InChI=1S/C31H31N5O3S.C26H23N5OS.C11H7NS.CO2.ClH/c1-30(2,3)39-29(38)35-15-14-31(19-35)16-22(17-31)36-24-7-5-4-6-23(24)33-28(36)34-27(37)26-13-12-25(40-26)21-10-8-20(18-32)9-11-21;27-15-17-5-7-18(8-6-17)22-9-10-23(33-22)24(32)30-25-29-20-3-1-2-4-21(20)31(25)19-13-26(14-19)11-12-28-16-26;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;2-1-3;/h4-13,22H,14-17,19H2,1-3H3,(H,33,34,37);1-10,19,28H,11-14,16H2,(H,29,30,32);1-7H;;1H
• InChIKey: BYVKEWQPMIGWKH-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 240.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.98
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride?

The IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride (CID 158802323) is N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride.

What is the SMILES notation for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride?

The canonical SMILES for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccc(C#N)cc5)s4)nc4ccccc43)C2)C1.Cl.N#Cc1ccc(-c2ccc(C(=O)Nc3nc4ccccc4n3C3CC4(CCNC4)C3)s2)cc1.N#Cc1ccc(-c2cccs2)cc1.O=C=O.

What is the InChIKey of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride?

The InChIKey is BYVKEWQPMIGWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S.C26H23N5OS.C11H7NS.CO2.ClH/c1-30(2,3)39-29(38)35-15-14-31(19-35)16-22(17-31)36-24-7-5-4-6-23(24)33-28(36)34-27(37)26-13-12-25(40-26)21-10-8-20(18-32)9-11-21;27-15-17-5-7-18(8-6-17)22-9-10-23(33-22)24(32)30-25-29-20-3-1-2-4-21(20)31(25)19-13-26(14-19)11-12-28-16-26;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;2-1-3;/h4-13,22H,14-17,19H2,1-3H3,(H,33,34,37);1-10,19,28H,11-14,16H2,(H,29,30,32);1-7H;;1H.

What are the key properties of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride?

N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride has a molecular weight of 1272.98 g/mol, XLogP of 15.18, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158802323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).