2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide

C27H24N4OS — CID 60545040

IUPAC2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C27H24N4OS/c1-20-22(19-31(30-20)23-12-3-2-4-13-23)11-9-17-29-27(32)24-14-6-8-16-26(24)33-25-15-7-5-10-21(25)18-28/h2-8,10,12-16,19H,9,11,17H2,1H3,(H,29,32)
InChIKeyOKITVDOEBWMWBN-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.57
Rot. Bonds8

About 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide (PubChem CID 60545040) has the molecular formula C27H24N4OS and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
PubChem CID60545040
Molecular FormulaC27H24N4OS
Molecular Weight452.58 g/mol
Exact Mass452.17
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C27H24N4OS/c1-20-22(19-31(30-20)23-12-3-2-4-13-23)11-9-17-29-27(32)24-14-6-8-16-26(24)33-25-15-7-5-10-21(25)18-28/h2-8,10,12-16,19H,9,11,17H2,1H3,(H,29,32)
InChIKeyOKITVDOEBWMWBN-UHFFFAOYSA-N
XLogP5.57
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1H-pyrrole-3-carboxamide
CID 122131967
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-propan-2-ylsulfonylbenzamide
CID 55933539
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]quinoline-8-carboxamide
CID 71685784
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-3-carboxamide
CID 46426573
2-cyclobutyloxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 86971711
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-oxo-1H-quinoline-3-carboxamide
CID 55721874
2-(2-cyanophenyl)sulfanyl-N-(3-phenylsulfanylpropyl)benzamide
CID 38769783
6-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55645313
3,5-dimethoxy-4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 55644256
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(4-methylpyrazol-1-yl)benzamide
CID 60511426
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide (CID 60545040) is 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide is Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide?
The InChIKey is OKITVDOEBWMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS/c1-20-22(19-31(30-20)23-12-3-2-4-13-23)11-9-17-29-27(32)24-14-6-8-16-26(24)33-25-15-7-5-10-21(25)18-28/h2-8,10,12-16,19H,9,11,17H2,1H3,(H,29,32).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide has a molecular weight of 452.58 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 60545040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).