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]-5-(1-fluoroethyl)thiophene-2-carboxamide

C31H40FN5O2S — CID 157120208

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(C)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C31H40FN5O2S/c1-7-27(38)36-13-12-31(18-36)15-22(16-31)37-24-9-8-21(17-33-20(3)30(4,5)6)14-23(24)34-29(37)35-28(39)26-11-10-25(40-26)19(2)32/h7-11,14,19-20,22,33H,1,12-13,15-18H2,2-6H3,(H,34,35,39)/t19?,20-,22?,31?/m0/s1
InChIKeyCLAAXGZQGQWYHR-GAQZNZFHSA-N
MW565.76 g/mol
LogP6.64
Rot. Bonds8

About 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]-5-(1-fluoroethyl)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]-5-(1-fluoroethyl)thiophene-2-carboxamide (PubChem CID 157120208) has the molecular formula C31H40FN5O2S and a molecular weight of 565.76 g/mol. Its IUPAC name is 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]-5-(1-fluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
PubChem CID157120208
Molecular FormulaC31H40FN5O2S
Molecular Weight565.76 g/mol
Exact Mass565.29
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(C)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C31H40FN5O2S/c1-7-27(38)36-13-12-31(18-36)15-22(16-31)37-24-9-8-21(17-33-20(3)30(4,5)6)14-23(24)34-29(37)35-28(39)26-11-10-25(40-26)19(2)32/h7-11,14,19-20,22,33H,1,12-13,15-18H2,2-6H3,(H,34,35,39)/t19?,20-,22?,31?/m0/s1
InChIKeyCLAAXGZQGQWYHR-GAQZNZFHSA-N
XLogP6.64
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 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]-5-(1-fluoroethyl)thiophene-2-carboxamide (CID 157120208) is 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]-5-(1-fluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 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]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 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]-5-(1-fluoroethyl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(C)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.
What is the InChIKey of 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]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The InChIKey is CLAAXGZQGQWYHR-GAQZNZFHSA-N. The full InChI is InChI=1S/C31H40FN5O2S/c1-7-27(38)36-13-12-31(18-36)15-22(16-31)37-24-9-8-21(17-33-20(3)30(4,5)6)14-23(24)34-29(37)35-28(39)26-11-10-25(40-26)19(2)32/h7-11,14,19-20,22,33H,1,12-13,15-18H2,2-6H3,(H,34,35,39)/t19?,20-,22?,31?/m0/s1.
What are the key properties of 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]-5-(1-fluoroethyl)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]-5-(1-fluoroethyl)thiophene-2-carboxamide has a molecular weight of 565.76 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-(1-fluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 157120208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).