4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride

C16H15ClN4O3S2 — CID 14517173

IUPAC4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCOc1cc(C(=O)Nc2nnc(SCc3ccccn3)s2)ccc1O.Cl
InChIInChI=1S/C16H14N4O3S2.ClH/c1-23-13-8-10(5-6-12(13)21)14(22)18-15-19-20-16(25-15)24-9-11-4-2-3-7-17-11;/h2-8,21H,9H2,1H3,(H,18,19,22);1H
InChIKeyCJPHLAGDOXICNO-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.61
Rot. Bonds6

About 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride

4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (PubChem CID 14517173) has the molecular formula C16H15ClN4O3S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
PubChem CID14517173
Molecular FormulaC16H15ClN4O3S2
Molecular Weight410.91 g/mol
Exact Mass410.03
IUPAC Name4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCOc1cc(C(=O)Nc2nnc(SCc3ccccn3)s2)ccc1O.Cl
InChIInChI=1S/C16H14N4O3S2.ClH/c1-23-13-8-10(5-6-12(13)21)14(22)18-15-19-20-16(25-15)24-9-11-4-2-3-7-17-11;/h2-8,21H,9H2,1H3,(H,18,19,22);1H
InChIKeyCJPHLAGDOXICNO-UHFFFAOYSA-N
XLogP3.61
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 171355430
2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 14517181
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833654
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 43990855
4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54726649
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16593022
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (CID 14517173) is 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is COc1cc(C(=O)Nc2nnc(SCc3ccccn3)s2)ccc1O.Cl.
What is the InChIKey of 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The InChIKey is CJPHLAGDOXICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2.ClH/c1-23-13-8-10(5-6-12(13)21)14(22)18-15-19-20-16(25-15)24-9-11-4-2-3-7-17-11;/h2-8,21H,9H2,1H3,(H,18,19,22);1H.
What are the key properties of 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 14517173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).