(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide

C23H27N3OS — CID 8944360

IUPAC(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C23H27N3OS/c1-16-10-12-21(13-11-16)28-19(4)23(27)24-14-22-17(2)25-26(18(22)3)15-20-8-6-5-7-9-20/h5-13,19H,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyVQWVXAKETWVWCH-IBGZPJMESA-N
MW393.56 g/mol
LogP4.65
Rot. Bonds7

About (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide

(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 8944360) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID8944360
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C23H27N3OS/c1-16-10-12-21(13-11-16)28-19(4)23(27)24-14-22-17(2)25-26(18(22)3)15-20-8-6-5-7-9-20/h5-13,19H,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyVQWVXAKETWVWCH-IBGZPJMESA-N
XLogP4.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 24504416
3-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-phenylpropanamide
CID 119694415
N-[(2S)-1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 31645970
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 8943973
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methoxyphenoxy)propanamide
CID 51326943
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 24520234
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide (CID 8944360) is (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(S[C@@H](C)C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is VQWVXAKETWVWCH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3OS/c1-16-10-12-21(13-11-16)28-19(4)23(27)24-14-22-17(2)25-26(18(22)3)15-20-8-6-5-7-9-20/h5-13,19H,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 393.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 8944360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).