N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

C21H21N3O2S2 — CID 9451750

IUPACN-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H21N3O2S2/c1-27-13-12-17(22-19(25)16-10-6-3-7-11-16)20(26)24-21-23-18(14-28-21)15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,22,25)(H,23,24,26)/t17-/m0/s1
InChIKeyQUHGBVXIBSTRTC-KRWDZBQOSA-N
MW411.55 g/mol
LogP4.30
Rot. Bonds8

About N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 9451750) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID9451750
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H21N3O2S2/c1-27-13-12-17(22-19(25)16-10-6-3-7-11-16)20(26)24-21-23-18(14-28-21)15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,22,25)(H,23,24,26)/t17-/m0/s1
InChIKeyQUHGBVXIBSTRTC-KRWDZBQOSA-N
XLogP4.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 9451750) is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is QUHGBVXIBSTRTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-27-13-12-17(22-19(25)16-10-6-3-7-11-16)20(26)24-21-23-18(14-28-21)15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,22,25)(H,23,24,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 411.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 9451750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).