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

C21H21N5O2S — CID 2393143

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]c2c1
InChIInChI=1S/C21H21N5O2S/c1-13-9-10-16-17(11-13)23-21(22-16)29-12-18(27)24-19-14(2)25(3)26(20(19)28)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyGANKKCSDAXWCPT-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.40
Rot. Bonds5

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 2393143) 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-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID2393143
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]c2c1
InChIInChI=1S/C21H21N5O2S/c1-13-9-10-16-17(11-13)23-21(22-16)29-12-18(27)24-19-14(2)25(3)26(20(19)28)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyGANKKCSDAXWCPT-UHFFFAOYSA-N
XLogP3.40
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 2393143) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is Cc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]c2c1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is GANKKCSDAXWCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-9-10-16-17(11-13)23-21(22-16)29-12-18(27)24-19-14(2)25(3)26(20(19)28)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,23)(H,24,27).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2393143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).