1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C17H19ClN4O2S2 — CID 4827145

IUPAC1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C17H19ClN4O2S2/c1-2-25-17-21-20-16(26-17)19-14(23)12-4-3-9-22(10-12)15(24)11-5-7-13(18)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,19,20,23)
InChIKeyMLBLYVHGCFOMPN-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.79
Rot. Bonds5

About 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 4827145) has the molecular formula C17H19ClN4O2S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID4827145
Molecular FormulaC17H19ClN4O2S2
Molecular Weight410.95 g/mol
Exact Mass410.06
IUPAC Name1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C17H19ClN4O2S2/c1-2-25-17-21-20-16(26-17)19-14(23)12-4-3-9-22(10-12)15(24)11-5-7-13(18)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,19,20,23)
InChIKeyMLBLYVHGCFOMPN-UHFFFAOYSA-N
XLogP3.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.79
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

2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1095851
2-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl}benzamide
CID 2103737
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
CID 3154020
2-Fluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470475
1-(4-chlorobenzoyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 4802593
N-(5-(benzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 7946867
2-chloro-N-[3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 9406669
4-chloro-N-[1-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
3-chloro-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017581
1-(4-chlorobenzyl)-N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 16031197
3-chloro-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402776
2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 4826972

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 4827145) is 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is CCSc1nnc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)s1.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is MLBLYVHGCFOMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S2/c1-2-25-17-21-20-16(26-17)19-14(23)12-4-3-9-22(10-12)15(24)11-5-7-13(18)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,19,20,23).
What are the key properties of 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 410.95 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 4827145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).