N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide

C21H24FN3OS — CID 141219093

IUPACN-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C21H24FN3OS/c1-3-4-19-24-18-11-15(9-13(2)20(18)25-19)21(26)23-17(12-27)10-14-5-7-16(22)8-6-14/h5-9,11,17,27H,3-4,10,12H2,1-2H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyVTIYLENSSDFTCW-QGZVFWFLSA-N
MW385.51 g/mol
LogP4.23
Rot. Bonds7

About N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide

N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide (PubChem CID 141219093) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide
PubChem CID141219093
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC NameN-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C21H24FN3OS/c1-3-4-19-24-18-11-15(9-13(2)20(18)25-19)21(26)23-17(12-27)10-14-5-7-16(22)8-6-14/h5-9,11,17,27H,3-4,10,12H2,1-2H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyVTIYLENSSDFTCW-QGZVFWFLSA-N
XLogP4.23
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-amino-5-phenyl-1-phenylmethoxypentan-2-one;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3H-benzimidazole-5-carboxamide;7-methyl-2-propyl-3H-benzimidazole-5-carboxylic acid
CID 160594629
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708
N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907
2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87549971
N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide
CID 90909279
5-fluoro-N-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-2-methylbenzamide
CID 129358679
2-cyclopropyl-N-[1-(4-fluorophenyl)butan-2-yl]-6-oxo-1H-pyridine-4-carboxamide
CID 154842797
3-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methylbenzamide
CID 102673606
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
CID 92865487
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
N-[1-(4-fluorophenyl)butan-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide (CID 141219093) is N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide?
The InChIKey is VTIYLENSSDFTCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-3-4-19-24-18-11-15(9-13(2)20(18)25-19)21(26)23-17(12-27)10-14-5-7-16(22)8-6-14/h5-9,11,17,27H,3-4,10,12H2,1-2H3,(H,23,26)(H,24,25)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide?
N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-fluorophenyl)-3-sulfanylpropan-2-yl]-7-methyl-2-propyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 141219093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).