N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

C24H26ClN5OS — CID 2559370

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCSCC[C@@H](NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H26ClN5OS/c1-15-22(16(2)30(29-15)14-17-8-4-5-9-18(17)25)24(31)28-21(12-13-32-3)23-26-19-10-6-7-11-20(19)27-23/h4-11,21H,12-14H2,1-3H3,(H,26,27)(H,28,31)/t21-/m1/s1
InChIKeyYQVCUNFSTOSFJP-OAQYLSRUSA-N
MW468.03 g/mol
LogP5.30
Rot. Bonds8

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 2559370) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID2559370
Molecular FormulaC24H26ClN5OS
Molecular Weight468.03 g/mol
Exact Mass467.15
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCSCC[C@@H](NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H26ClN5OS/c1-15-22(16(2)30(29-15)14-17-8-4-5-9-18(17)25)24(31)28-21(12-13-32-3)23-26-19-10-6-7-11-20(19)27-23/h4-11,21H,12-14H2,1-3H3,(H,26,27)(H,28,31)/t21-/m1/s1
InChIKeyYQVCUNFSTOSFJP-OAQYLSRUSA-N
XLogP5.30
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.03
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41248748
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137653
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137654
N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
CID 5160385
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 2089727
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
CID 2128440
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 5183848
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (CID 2559370) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is CSCC[C@@H](NC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is YQVCUNFSTOSFJP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-15-22(16(2)30(29-15)14-17-8-4-5-9-18(17)25)24(31)28-21(12-13-32-3)23-26-19-10-6-7-11-20(19)27-23/h4-11,21H,12-14H2,1-3H3,(H,26,27)(H,28,31)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 468.03 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 2559370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).