N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide

C31H42FN5O2S — CID 147673307

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
SMILESC=CC(=O)N(C)C1CCC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)CC1
InChIInChI=1S/C31H42FN5O2S/c1-8-28(38)36(7)22-10-12-23(13-11-22)37-25-14-9-21(18-33-20(3)31(4,5)6)17-24(25)34-30(37)35-29(39)27-16-15-26(40-27)19(2)32/h8-9,14-17,19-20,22-23,33H,1,10-13,18H2,2-7H3,(H,34,35,39)/t19?,20-,22?,23?/m0/s1
InChIKeyGNQYVCIZPOBDIE-CJLMEKCWSA-N
MW567.78 g/mol
LogP7.03
Rot. Bonds9

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide (PubChem CID 147673307) has the molecular formula C31H42FN5O2S and a molecular weight of 567.78 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
PubChem CID147673307
Molecular FormulaC31H42FN5O2S
Molecular Weight567.78 g/mol
Exact Mass567.30
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
SMILESC=CC(=O)N(C)C1CCC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)CC1
InChIInChI=1S/C31H42FN5O2S/c1-8-28(38)36(7)22-10-12-23(13-11-22)37-25-14-9-21(18-33-20(3)31(4,5)6)17-24(25)34-30(37)35-29(39)27-16-15-26(40-27)19(2)32/h8-9,14-17,19-20,22-23,33H,1,10-13,18H2,2-7H3,(H,34,35,39)/t19?,20-,22?,23?/m0/s1
InChIKeyGNQYVCIZPOBDIE-CJLMEKCWSA-N
XLogP7.03
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 57.03
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-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide (CID 147673307) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]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-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide is C=CC(=O)N(C)C1CCC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)CC1.
What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The InChIKey is GNQYVCIZPOBDIE-CJLMEKCWSA-N. The full InChI is InChI=1S/C31H42FN5O2S/c1-8-28(38)36(7)22-10-12-23(13-11-22)37-25-14-9-21(18-33-20(3)31(4,5)6)17-24(25)34-30(37)35-29(39)27-16-15-26(40-27)19(2)32/h8-9,14-17,19-20,22-23,33H,1,10-13,18H2,2-7H3,(H,34,35,39)/t19?,20-,22?,23?/m0/s1.
What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide has a molecular weight of 567.78 g/mol, XLogP of 7.03, 9 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-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 147673307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).