3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

C21H21N5OS — CID 52546807

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5OS/c1-14-20(15(2)26(25-14)16-8-4-3-5-9-16)24-19(27)12-13-28-21-22-17-10-6-7-11-18(17)23-21/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyVVKIMWKCCPINHJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.49
Rot. Bonds6

About 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (PubChem CID 52546807) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
PubChem CID52546807
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5OS/c1-14-20(15(2)26(25-14)16-8-4-3-5-9-16)24-19(27)12-13-28-21-22-17-10-6-7-11-18(17)23-21/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyVVKIMWKCCPINHJ-UHFFFAOYSA-N
XLogP4.49
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55482407
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55482246
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
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N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
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N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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CID 46683407
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
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N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[2-hydroxyethyl(methyl)amino]propanamide
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N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
5-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]pentanamide
CID 22592096
6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
CID 22592182
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (CID 52546807) is 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The InChIKey is VVKIMWKCCPINHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14-20(15(2)26(25-14)16-8-4-3-5-9-16)24-19(27)12-13-28-21-22-17-10-6-7-11-18(17)23-21/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,27).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide has a molecular weight of 391.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 52546807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).