N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide

C23H22N2O3S2 — CID 59953599

IUPACN-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide
SMILESCSCC[C@H](NC(=O)c1ccc(C(=O)c2nccs2)cc1-c1ccccc1)C(C)=O
InChIInChI=1S/C23H22N2O3S2/c1-15(26)20(10-12-29-2)25-22(28)18-9-8-17(21(27)23-24-11-13-30-23)14-19(18)16-6-4-3-5-7-16/h3-9,11,13-14,20H,10,12H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyXYMGRBJLNQLIDB-FQEVSTJZSA-N
MW438.57 g/mol
LogP4.48
Rot. Bonds9

About N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide

N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide (PubChem CID 59953599) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide
PubChem CID59953599
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC NameN-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide
SMILESCSCC[C@H](NC(=O)c1ccc(C(=O)c2nccs2)cc1-c1ccccc1)C(C)=O
InChIInChI=1S/C23H22N2O3S2/c1-15(26)20(10-12-29-2)25-22(28)18-9-8-17(21(27)23-24-11-13-30-23)14-19(18)16-6-4-3-5-7-16/h3-9,11,13-14,20H,10,12H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyXYMGRBJLNQLIDB-FQEVSTJZSA-N
XLogP4.48
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
CID 54192764
2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18474545
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
CID 20640664
(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70300862
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
2-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 9118306
2-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 9118307
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224914

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide?
The IUPAC name of N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide (CID 59953599) is N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide.
What is the SMILES notation for N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide?
The canonical SMILES for N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide is CSCC[C@H](NC(=O)c1ccc(C(=O)c2nccs2)cc1-c1ccccc1)C(C)=O.
What is the InChIKey of N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide?
The InChIKey is XYMGRBJLNQLIDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-15(26)20(10-12-29-2)25-22(28)18-9-8-17(21(27)23-24-11-13-30-23)14-19(18)16-6-4-3-5-7-16/h3-9,11,13-14,20H,10,12H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide?
N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide has a molecular weight of 438.57 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide is sourced from PubChem (CID 59953599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).