N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C20H22N4O3S4 — CID 55527605

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nnc(SCc4ccccc4)s3)C2)s1
InChIInChI=1S/C20H22N4O3S4/c1-14-9-10-17(29-14)31(26,27)24-11-5-8-16(12-24)18(25)21-19-22-23-20(30-19)28-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,21,22,25)
InChIKeyLHBSTJORHFAUQG-UHFFFAOYSA-N
MW494.69 g/mol
LogP4.24
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 55527605) has the molecular formula C20H22N4O3S4 and a molecular weight of 494.69 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID55527605
Molecular FormulaC20H22N4O3S4
Molecular Weight494.69 g/mol
Exact Mass494.06
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nnc(SCc4ccccc4)s3)C2)s1
InChIInChI=1S/C20H22N4O3S4/c1-14-9-10-17(29-14)31(26,27)24-11-5-8-16(12-24)18(25)21-19-22-23-20(30-19)28-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,21,22,25)
InChIKeyLHBSTJORHFAUQG-UHFFFAOYSA-N
XLogP4.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

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-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 133160665
(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100658756
N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133261979
N-(4-acetyl-1,3-thiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24643295
1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133167934
1-(5-methylthiophen-2-yl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
CID 55603957
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24643726
(3S)-N-(2-methoxyphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 30534952
methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133185138
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 55527605) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nnc(SCc4ccccc4)s3)C2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LHBSTJORHFAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S4/c1-14-9-10-17(29-14)31(26,27)24-11-5-8-16(12-24)18(25)21-19-22-23-20(30-19)28-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,21,22,25).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 494.69 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55527605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).