3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride

C16H20Cl2N4OS2 — CID 171668668

IUPAC3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCl.O=C(Nc1nnc(SCCN2CCCCC2)s1)c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN4OS2.ClH/c17-13-6-4-5-12(11-13)14(22)18-15-19-20-16(24-15)23-10-9-21-7-2-1-3-8-21;/h4-6,11H,1-3,7-10H2,(H,18,19,22);1H
InChIKeyMNRZHGTXSUPEHP-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.44
Rot. Bonds6

About 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride

3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (PubChem CID 171668668) has the molecular formula C16H20Cl2N4OS2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
PubChem CID171668668
Molecular FormulaC16H20Cl2N4OS2
Molecular Weight419.40 g/mol
Exact Mass418.05
IUPAC Name3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCl.O=C(Nc1nnc(SCCN2CCCCC2)s1)c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN4OS2.ClH/c17-13-6-4-5-12(11-13)14(22)18-15-19-20-16(24-15)23-10-9-21-7-2-1-3-8-21;/h4-6,11H,1-3,7-10H2,(H,18,19,22);1H
InChIKeyMNRZHGTXSUPEHP-UHFFFAOYSA-N
XLogP4.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide;hydrochloride
CID 171668669
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CID 42805599
2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 171700169
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CID 3357173
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CID 3318891
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3-chloro-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805458
3-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832522
2-methoxy-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3224578
3-chloro-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The IUPAC name of 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (CID 171668668) is 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is Cl.O=C(Nc1nnc(SCCN2CCCCC2)s1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The InChIKey is MNRZHGTXSUPEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS2.ClH/c17-13-6-4-5-12(11-13)14(22)18-15-19-20-16(24-15)23-10-9-21-7-2-1-3-8-21;/h4-6,11H,1-3,7-10H2,(H,18,19,22);1H.
What are the key properties of 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride has a molecular weight of 419.40 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 171668668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).