N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C28H28N4O2S — CID 27840996

IUPACN-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H28N4O2S/c1-35-18-17-25(30-27(33)22-13-7-3-8-14-22)28(34)29-19-23-20-32(24-15-9-4-10-16-24)31-26(23)21-11-5-2-6-12-21/h2-16,20,25H,17-19H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyRFYGINJCAUPBDP-VWLOTQADSA-N
MW484.63 g/mol
LogP4.71
Rot. Bonds10

About N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 27840996) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID27840996
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H28N4O2S/c1-35-18-17-25(30-27(33)22-13-7-3-8-14-22)28(34)29-19-23-20-32(24-15-9-4-10-16-24)31-26(23)21-11-5-2-6-12-21/h2-16,20,25H,17-19H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyRFYGINJCAUPBDP-VWLOTQADSA-N
XLogP4.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(methanesulfonamido)benzamide
CID 42116246
N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34872704
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(methoxymethyl)benzamide
CID 24548704
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19288805
(Z)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,3-diphenylprop-2-enamide
CID 19288782

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 27840996) is N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RFYGINJCAUPBDP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-35-18-17-25(30-27(33)22-13-7-3-8-14-22)28(34)29-19-23-20-32(24-15-9-4-10-16-24)31-26(23)21-11-5-2-6-12-21/h2-16,20,25H,17-19H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 484.63 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 27840996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).