(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide

C17H22ClN3OS2 — CID 119320646

IUPAC(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H22ClN3OS2/c1-10(20-16(22)14(19)8-9-23-3)15-11(2)21-17(24-15)12-4-6-13(18)7-5-12/h4-7,10,14H,8-9,19H2,1-3H3,(H,20,22)/t10?,14-/m0/s1
InChIKeyIGQBQMBISJMBNL-SBNLOKMTSA-N
MW383.97 g/mol
LogP4.03
Rot. Bonds7

About (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide (PubChem CID 119320646) has the molecular formula C17H22ClN3OS2 and a molecular weight of 383.97 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide
PubChem CID119320646
Molecular FormulaC17H22ClN3OS2
Molecular Weight383.97 g/mol
Exact Mass383.09
IUPAC Name(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H22ClN3OS2/c1-10(20-16(22)14(19)8-9-23-3)15-11(2)21-17(24-15)12-4-6-13(18)7-5-12/h4-7,10,14H,8-9,19H2,1-3H3,(H,20,22)/t10?,14-/m0/s1
InChIKeyIGQBQMBISJMBNL-SBNLOKMTSA-N
XLogP4.03
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]propanamide
CID 119320638
2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-methylpentanamide;hydrochloride
CID 119778553
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-ethoxybutanamide
CID 86896581
N-[(1S)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methoxyacetamide
CID 95339303
2-amino-3-methoxy-N-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]propanamide
CID 120989885
1-[(1R)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-(2-hydroxyethyl)urea
CID 95759999
2-amino-N-[1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-methoxypropanamide
CID 120990531
2-amino-N-[1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-methoxypropanamide;hydrochloride
CID 120990530
(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 61156330
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119778537
2-methyl-3-(methylamino)-N-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]propanamide
CID 119779776
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119778547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide (CID 119320646) is (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC(C)c1sc(-c2ccc(Cl)cc2)nc1C.
What is the InChIKey of (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide?
The InChIKey is IGQBQMBISJMBNL-SBNLOKMTSA-N. The full InChI is InChI=1S/C17H22ClN3OS2/c1-10(20-16(22)14(19)8-9-23-3)15-11(2)21-17(24-15)12-4-6-13(18)7-5-12/h4-7,10,14H,8-9,19H2,1-3H3,(H,20,22)/t10?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide has a molecular weight of 383.97 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119320646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).