N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

C21H21N5O2S — CID 1258994

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCc1c(NC(=O)CSc2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N5O2S/c1-14-19(20(28)26(25(14)3)15-9-5-4-6-10-15)23-18(27)13-29-21-22-16-11-7-8-12-17(16)24(21)2/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeySPQXCYCXKTYNFI-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.10
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 1258994) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID1258994
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCc1c(NC(=O)CSc2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N5O2S/c1-14-19(20(28)26(25(14)3)15-9-5-4-6-10-15)23-18(27)13-29-21-22-16-11-7-8-12-17(16)24(21)2/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeySPQXCYCXKTYNFI-UHFFFAOYSA-N
XLogP3.10
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 1258994) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is Cc1c(NC(=O)CSc2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is SPQXCYCXKTYNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-19(20(28)26(25(14)3)15-9-5-4-6-10-15)23-18(27)13-29-21-22-16-11-7-8-12-17(16)24(21)2/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 407.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 1258994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).