1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C17H21ClN4O3S3 — CID 133189618

IUPAC1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C17H21ClN4O3S3/c1-2-10-26-17-21-20-16(27-17)19-15(23)12-4-3-9-22(11-12)28(24,25)14-7-5-13(18)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,23)
InChIKeyPURCQEAGNGPOHS-UHFFFAOYSA-N
MW461.03 g/mol
LogP3.73
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 133189618) has the molecular formula C17H21ClN4O3S3 and a molecular weight of 461.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID133189618
Molecular FormulaC17H21ClN4O3S3
Molecular Weight461.03 g/mol
Exact Mass460.05
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C17H21ClN4O3S3/c1-2-10-26-17-21-20-16(27-17)19-15(23)12-4-3-9-22(11-12)28(24,25)14-7-5-13(18)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,23)
InChIKeyPURCQEAGNGPOHS-UHFFFAOYSA-N
XLogP3.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677788
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677845
methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133185138
1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3718398
(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 100529228
1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133251895
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133210869
1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133167934
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133235764
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 133231097
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 133189618) is 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is CCCSc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is PURCQEAGNGPOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S3/c1-2-10-26-17-21-20-16(27-17)19-15(23)12-4-3-9-22(11-12)28(24,25)14-7-5-13(18)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,23).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 461.03 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 133189618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).