(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide

C13H21N3O2S2 — CID 94191032

IUPAC(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C13H21N3O2S2/c1-5-11(17)15-10(6-7-19-4)12(18)16-13-14-8(2)9(3)20-13/h10H,5-7H2,1-4H3,(H,15,17)(H,14,16,18)/t10-/m0/s1
InChIKeyWYJJTQWPKROXHI-JTQLQIEISA-N
MW315.46 g/mol
LogP2.35
Rot. Bonds7

About (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide

(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide (PubChem CID 94191032) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
PubChem CID94191032
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C13H21N3O2S2/c1-5-11(17)15-10(6-7-19-4)12(18)16-13-14-8(2)9(3)20-13/h10H,5-7H2,1-4H3,(H,15,17)(H,14,16,18)/t10-/m0/s1
InChIKeyWYJJTQWPKROXHI-JTQLQIEISA-N
XLogP2.35
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
CID 96557867
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 60523426
(2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94817188
(2S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806027
(2R)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806028
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 61467509
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 119269701
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-hydroxypropanamide
CID 23879897
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
CID 60523118
ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40629052
2-(carbamoylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 47098598
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
The IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide (CID 94191032) is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide.
What is the SMILES notation for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
The canonical SMILES for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide is CCC(=O)N[C@@H](CCSC)C(=O)Nc1nc(C)c(C)s1.
What is the InChIKey of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
The InChIKey is WYJJTQWPKROXHI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-5-11(17)15-10(6-7-19-4)12(18)16-13-14-8(2)9(3)20-13/h10H,5-7H2,1-4H3,(H,15,17)(H,14,16,18)/t10-/m0/s1.
What are the key properties of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide has a molecular weight of 315.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 94191032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).