N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide

C22H23N5OS — CID 55482407

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc2nc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c2c1
InChIInChI=1S/C22H23N5OS/c1-14-9-10-18-19(13-14)24-22(23-18)29-12-11-20(28)25-21-15(2)26-27(16(21)3)17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyFEVDIYGABHQRGE-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.79
Rot. Bonds6

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 55482407) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
PubChem CID55482407
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc2nc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c2c1
InChIInChI=1S/C22H23N5OS/c1-14-9-10-18-19(13-14)24-22(23-18)29-12-11-20(28)25-21-15(2)26-27(16(21)3)17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyFEVDIYGABHQRGE-UHFFFAOYSA-N
XLogP4.79
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 55482407) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide is Cc1ccc2nc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c2c1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is FEVDIYGABHQRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-14-9-10-18-19(13-14)24-22(23-18)29-12-11-20(28)25-21-15(2)26-27(16(21)3)17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)(H,25,28).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 405.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 55482407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).