tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C27H32F2N4O3S — CID 159693083

About tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 159693083) has the molecular formula C27H32F2N4O3S and a molecular weight of 530.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 159693083
• Molecular Formula: C27H32F2N4O3S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.22
• IUPAC Name: tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1
• InChI: InChI=1S/C27H32F2N4O3S/c1-5-16-6-7-19-18(12-16)30-24(31-23(34)21-9-8-20(37-21)22(28)29)33(19)17-13-27(14-17)10-11-32(15-27)25(35)36-26(2,3)4/h6-9,12,17,22H,5,10-11,13-15H2,1-4H3,(H,30,31,34)
• InChIKey: GDSHHBKCTLJNDX-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 159693083) is tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1.

What is the InChIKey of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is GDSHHBKCTLJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O3S/c1-5-16-6-7-19-18(12-16)30-24(31-23(34)21-9-8-20(37-21)22(28)29)33(19)17-13-27(14-17)10-11-32(15-27)25(35)36-26(2,3)4/h6-9,12,17,22H,5,10-11,13-15H2,1-4H3,(H,30,31,34).

What are the key properties of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 530.64 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-ethylbenzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 159693083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).