(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride

C14H18Cl2N4OS2 — CID 119336928

IUPAC(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1.Cl
InChIInChI=1S/C14H17ClN4OS2.ClH/c1-21-6-5-11(16)13(20)17-14-19-18-12(22-14)8-9-3-2-4-10(15)7-9;/h2-4,7,11H,5-6,8,16H2,1H3,(H,17,19,20);1H/t11-;/m0./s1
InChIKeyNCTRCHQDACPPQL-MERQFXBCSA-N
MW393.37 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119336928) has the molecular formula C14H18Cl2N4OS2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119336928
Molecular FormulaC14H18Cl2N4OS2
Molecular Weight393.37 g/mol
Exact Mass392.03
IUPAC Name(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1.Cl
InChIInChI=1S/C14H17ClN4OS2.ClH/c1-21-6-5-11(16)13(20)17-14-19-18-12(22-14)8-9-3-2-4-10(15)7-9;/h2-4,7,11H,5-6,8,16H2,1H3,(H,17,19,20);1H/t11-;/m0./s1
InChIKeyNCTRCHQDACPPQL-MERQFXBCSA-N
XLogP3.22
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 119336943
2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide;hydrochloride
CID 119336923
2-amino-3-methoxy-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 120989341
7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
CID 119807008
(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide
CID 119321153
2-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 119319962
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119270233
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119317790
(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride
CID 119319877
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 139521516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride (CID 119336928) is (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1.Cl.
What is the InChIKey of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is NCTRCHQDACPPQL-MERQFXBCSA-N. The full InChI is InChI=1S/C14H17ClN4OS2.ClH/c1-21-6-5-11(16)13(20)17-14-19-18-12(22-14)8-9-3-2-4-10(15)7-9;/h2-4,7,11H,5-6,8,16H2,1H3,(H,17,19,20);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 393.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119336928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).