N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide

C26H23N5O3S — CID 4858191

IUPACN-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C26H23N5O3S/c1-17-11-13-19(14-12-17)27-24(32)16-35-23-10-6-5-9-20(23)25(33)30-31-26(34)22-15-21(28-29-22)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,27,32)(H,28,29)(H,30,33)(H,31,34)
InChIKeyRSTAMICFTURKGE-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.19
Rot. Bonds7

About N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide

N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide (PubChem CID 4858191) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide
PubChem CID4858191
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC NameN-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C26H23N5O3S/c1-17-11-13-19(14-12-17)27-24(32)16-35-23-10-6-5-9-20(23)25(33)30-31-26(34)22-15-21(28-29-22)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,27,32)(H,28,29)(H,30,33)(H,31,34)
InChIKeyRSTAMICFTURKGE-UHFFFAOYSA-N
XLogP4.19
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-fluoro-2-methylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345576
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinoxalin-6-ylbenzamide
CID 112845760
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide
CID 78794452
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26635919
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 112762736
N-(2,3-dichlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345939
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8889246
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide?
The IUPAC name of N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide (CID 4858191) is N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide?
The InChIKey is RSTAMICFTURKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-17-11-13-19(14-12-17)27-24(32)16-35-23-10-6-5-9-20(23)25(33)30-31-26(34)22-15-21(28-29-22)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,27,32)(H,28,29)(H,30,33)(H,31,34).
What are the key properties of N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide?
N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide has a molecular weight of 485.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 4858191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).