(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride

C10H16ClN3O2S2 — CID 119329715

IUPAC(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ncc(C(C)=O)s1.Cl
InChIInChI=1S/C10H15N3O2S2.ClH/c1-6(14)8-5-12-10(17-8)13-9(15)7(11)3-4-16-2;/h5,7H,3-4,11H2,1-2H3,(H,12,13,15);1H/t7-;/m0./s1
InChIKeyPEOYPUCQYUKBBW-FJXQXJEOSA-N
MW309.84 g/mol
LogP1.79
Rot. Bonds6

About (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride

(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119329715) has the molecular formula C10H16ClN3O2S2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119329715
Molecular FormulaC10H16ClN3O2S2
Molecular Weight309.84 g/mol
Exact Mass309.04
IUPAC Name(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ncc(C(C)=O)s1.Cl
InChIInChI=1S/C10H15N3O2S2.ClH/c1-6(14)8-5-12-10(17-8)13-9(15)7(11)3-4-16-2;/h5,7H,3-4,11H2,1-2H3,(H,12,13,15);1H/t7-;/m0./s1
InChIKeyPEOYPUCQYUKBBW-FJXQXJEOSA-N
XLogP1.79
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-aminobutanamide;hydrochloride
CID 119329727
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119270233
(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-3-methylbutanamide
CID 119329732
(2R)-2-amino-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 104906853
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290952
(2S)-2-amino-N-(4-ethyl-1H-pyrazol-5-yl)-4-methylsulfanylbutanamide
CID 104619288
(2R)-2-amino-N-(5-bromopyrazin-2-yl)-4-methylsulfanylbutanamide
CID 104908637
(2S)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
CID 54960202
(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267011
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride (CID 119329715) is (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ncc(C(C)=O)s1.Cl.
What is the InChIKey of (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is PEOYPUCQYUKBBW-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H15N3O2S2.ClH/c1-6(14)8-5-12-10(17-8)13-9(15)7(11)3-4-16-2;/h5,7H,3-4,11H2,1-2H3,(H,12,13,15);1H/t7-;/m0./s1.
What are the key properties of (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119329715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).