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

C15H21ClN4O2S — CID 119319877

IUPAC(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride
SMILESCOc1cccc(Cc2nnc(NC(=O)[C@@H](N)C(C)C)s2)c1.Cl
InChIInChI=1S/C15H20N4O2S.ClH/c1-9(2)13(16)14(20)17-15-19-18-12(22-15)8-10-5-4-6-11(7-10)21-3;/h4-7,9,13H,8,16H2,1-3H3,(H,17,19,20);1H/t13-;/m0./s1
InChIKeyIFJNMRKHKMTSDG-ZOWNYOTGSA-N
MW356.88 g/mol
LogP2.48
Rot. Bonds6

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

(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride (PubChem CID 119319877) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride
PubChem CID119319877
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC Name(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride
SMILESCOc1cccc(Cc2nnc(NC(=O)[C@@H](N)C(C)C)s2)c1.Cl
InChIInChI=1S/C15H20N4O2S.ClH/c1-9(2)13(16)14(20)17-15-19-18-12(22-15)8-10-5-4-6-11(7-10)21-3;/h4-7,9,13H,8,16H2,1-3H3,(H,17,19,20);1H/t13-;/m0./s1
InChIKeyIFJNMRKHKMTSDG-ZOWNYOTGSA-N
XLogP2.48
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-methoxy-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
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5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
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(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
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(2S,3R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
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(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
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N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
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4-(methoxymethyl)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 120631356
3-(cyclobutanecarbonylamino)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide
CID 154754274
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride (CID 119319877) is (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride is COc1cccc(Cc2nnc(NC(=O)[C@@H](N)C(C)C)s2)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride?
The InChIKey is IFJNMRKHKMTSDG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H20N4O2S.ClH/c1-9(2)13(16)14(20)17-15-19-18-12(22-15)8-10-5-4-6-11(7-10)21-3;/h4-7,9,13H,8,16H2,1-3H3,(H,17,19,20);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride has a molecular weight of 356.88 g/mol, XLogP of 2.48, 6 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-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119319877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).