N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C31H34FN5O2S — CID 123793932

IUPACN-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21
InChIInChI=1S/C31H34FN5O2S/c1-3-22(4-2)37-28-11-10-20(13-27(28)34-29(37)16-26-9-6-12-40-26)31(39)33-17-30(38)36-19-24-15-25(36)18-35(24)23-8-5-7-21(32)14-23/h5-14,22,24-25H,3-4,15-19H2,1-2H3,(H,33,39)
InChIKeyVPMCEICQEIDQFM-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.41
Rot. Bonds9

About N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 123793932) has the molecular formula C31H34FN5O2S and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID123793932
Molecular FormulaC31H34FN5O2S
Molecular Weight559.71 g/mol
Exact Mass559.24
IUPAC NameN-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21
InChIInChI=1S/C31H34FN5O2S/c1-3-22(4-2)37-28-11-10-20(13-27(28)34-29(37)16-26-9-6-12-40-26)31(39)33-17-30(38)36-19-24-15-25(36)18-35(24)23-8-5-7-21(32)14-23/h5-14,22,24-25H,3-4,15-19H2,1-2H3,(H,33,39)
InChIKeyVPMCEICQEIDQFM-UHFFFAOYSA-N
XLogP5.41
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide with MolForge

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Related Compounds

Prn-694
CID 90044055
Cmf-019
CID 73442763
5-(difluoromethyl)-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]thiophene-2-carboxamide
CID 134277578
5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277599
5-(difluoromethyl)-N-[5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277748
Bcat-IN-1
CID 118988431
potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
CID 155529276
(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-thienyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881940
(E)-3-[4-[[1-[[1-cyclohexyl-2-(2-thienyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881942
N-(2-benzyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)thiophene-2-carboxamide
CID 1507925
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 123793932) is N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21.
What is the InChIKey of N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is VPMCEICQEIDQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2S/c1-3-22(4-2)37-28-11-10-20(13-27(28)34-29(37)16-26-9-6-12-40-26)31(39)33-17-30(38)36-19-24-15-25(36)18-35(24)23-8-5-7-21(32)14-23/h5-14,22,24-25H,3-4,15-19H2,1-2H3,(H,33,39).
What are the key properties of N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 559.71 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123793932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).