benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C35H41F2N5O3S — CID 153426264

About benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 153426264) has the molecular formula C35H41F2N5O3S and a molecular weight of 649.81 g/mol. Its IUPAC name is benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
• PubChem CID: 153426264
• Molecular Formula: C35H41F2N5O3S
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.29
• IUPAC Name: benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
• SMILES: C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCNC2)C1)C(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H41F2N5O3S/c1-22(34(2,3)4)41(33(44)45-20-23-8-6-5-7-9-23)19-24-10-11-27-26(16-24)39-32(40-31(43)29-13-12-28(46-29)30(36)37)42(27)25-17-35(18-25)14-15-38-21-35/h5-13,16,22,25,30,38H,14-15,17-21H2,1-4H3,(H,39,40,43)/t22-,25?,35?/m0/s1
• InChIKey: IATSBWSNZXNUJQ-QUVRRTNQSA-N
• XLogP: 8.18
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 153426264) is benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCNC2)C1)C(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The InChIKey is IATSBWSNZXNUJQ-QUVRRTNQSA-N. The full InChI is InChI=1S/C35H41F2N5O3S/c1-22(34(2,3)4)41(33(44)45-20-23-8-6-5-7-9-23)19-24-10-11-27-26(16-24)39-32(40-31(43)29-13-12-28(46-29)30(36)37)42(27)25-17-35(18-25)14-15-38-21-35/h5-13,16,22,25,30,38H,14-15,17-21H2,1-4H3,(H,39,40,43)/t22-,25?,35?/m0/s1.

What are the key properties of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 649.81 g/mol, XLogP of 8.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 153426264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).