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

C22H23N3O2S2 — CID 139370677

IUPAC3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H23N3O2S2/c1-15-7-6-10-17(13-15)20(26)23-18(11-12-28-2)21(27)25-22-24-19(14-29-22)16-8-4-3-5-9-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,23,26)(H,24,25,27)/t18-/m0/s1
InChIKeyVFYGAXLXUABASN-SFHVURJKSA-N
MW425.58 g/mol
LogP4.61
Rot. Bonds8

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

3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 139370677) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID139370677
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H23N3O2S2/c1-15-7-6-10-17(13-15)20(26)23-18(11-12-28-2)21(27)25-22-24-19(14-29-22)16-8-4-3-5-9-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,23,26)(H,24,25,27)/t18-/m0/s1
InChIKeyVFYGAXLXUABASN-SFHVURJKSA-N
XLogP4.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 139370677) is 3-methyl-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 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-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)c1cccc(C)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is VFYGAXLXUABASN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-15-7-6-10-17(13-15)20(26)23-18(11-12-28-2)21(27)25-22-24-19(14-29-22)16-8-4-3-5-9-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,23,26)(H,24,25,27)/t18-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 425.58 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 139370677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).