2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C23H25N5OS — CID 60614414

IUPAC2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3c(C)nn(C)c3C)nc3ccccc32)cc1
InChIInChI=1S/C23H25N5OS/c1-14-10-12-18(13-11-14)28-20-9-7-6-8-19(20)24-23(28)30-17(4)22(29)25-21-15(2)26-27(5)16(21)3/h6-13,17H,1-5H3,(H,25,29)
InChIKeyVYJAGFQSYWKLIQ-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.80
Rot. Bonds5

About 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 60614414) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID60614414
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3c(C)nn(C)c3C)nc3ccccc32)cc1
InChIInChI=1S/C23H25N5OS/c1-14-10-12-18(13-11-14)28-20-9-7-6-8-19(20)24-23(28)30-17(4)22(29)25-21-15(2)26-27(5)16(21)3/h6-13,17H,1-5H3,(H,25,29)
InChIKeyVYJAGFQSYWKLIQ-UHFFFAOYSA-N
XLogP4.80
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610477
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8841298
(2S)-N-(4-acetamidophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 41155155
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 18203456
(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8887862
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8849031
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610269
(2R)-2-naphthalen-2-ylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8883520
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41041760
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845102

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 60614414) is 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1ccc(-n2c(SC(C)C(=O)Nc3c(C)nn(C)c3C)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is VYJAGFQSYWKLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-14-10-12-18(13-11-14)28-20-9-7-6-8-19(20)24-23(28)30-17(4)22(29)25-21-15(2)26-27(5)16(21)3/h6-13,17H,1-5H3,(H,25,29).
What are the key properties of 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 419.55 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 60614414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).