3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide

C14H23N3O2S2 — CID 46388535

IUPAC3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide
SMILESCSCC[C@H](NC(=O)CC(C)C)C(=O)NCc1cscn1
InChIInChI=1S/C14H23N3O2S2/c1-10(2)6-13(18)17-12(4-5-20-3)14(19)15-7-11-8-21-9-16-11/h8-10,12H,4-7H2,1-3H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyXTYLQAVSWLWZEE-LBPRGKRZSA-N
MW329.49 g/mol
LogP2.04
Rot. Bonds9

About 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide

3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide (PubChem CID 46388535) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide
PubChem CID46388535
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide
SMILESCSCC[C@H](NC(=O)CC(C)C)C(=O)NCc1cscn1
InChIInChI=1S/C14H23N3O2S2/c1-10(2)6-13(18)17-12(4-5-20-3)14(19)15-7-11-8-21-9-16-11/h8-10,12H,4-7H2,1-3H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyXTYLQAVSWLWZEE-LBPRGKRZSA-N
XLogP2.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide with MolForge

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Related Compounds

4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide
CID 75191884
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 75191877
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 63823624
2-methyl-3-(methylamino)-N-(1,3-thiazol-4-ylmethyl)propanamide;dihydrochloride
CID 119868973
[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 141092424
(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide
CID 94207941
(2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 46388467
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 104908271
N-methyl-N-(4-methylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115636242

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide (CID 46388535) is 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide is CSCC[C@H](NC(=O)CC(C)C)C(=O)NCc1cscn1.
What is the InChIKey of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide?
The InChIKey is XTYLQAVSWLWZEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-10(2)6-13(18)17-12(4-5-20-3)14(19)15-7-11-8-21-9-16-11/h8-10,12H,4-7H2,1-3H3,(H,15,19)(H,17,18)/t12-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide?
3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide has a molecular weight of 329.49 g/mol, XLogP of 2.04, 9 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-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide is sourced from PubChem (CID 46388535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).