N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C21H22N2O3S3 — CID 16828258

IUPACN-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3sccc3c2)CC1
InChIInChI=1S/C21H22N2O3S3/c1-27-19-4-2-3-5-20(19)29(25,26)23-11-8-15(9-12-23)21(24)22-17-6-7-18-16(14-17)10-13-28-18/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyAJYHUJGPKXRMQA-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.66
Rot. Bonds5

About N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16828258) has the molecular formula C21H22N2O3S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16828258
Molecular FormulaC21H22N2O3S3
Molecular Weight446.62 g/mol
Exact Mass446.08
IUPAC NameN-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3sccc3c2)CC1
InChIInChI=1S/C21H22N2O3S3/c1-27-19-4-2-3-5-20(19)29(25,26)23-11-8-15(9-12-23)21(24)22-17-6-7-18-16(14-17)10-13-28-18/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyAJYHUJGPKXRMQA-UHFFFAOYSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935009
1-(2-methylsulfanylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828269
N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935021
1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828251
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828284
N-(1,3-benzothiazol-5-yl)-1-(2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 162522988
1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
CID 16828255
ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16934254
4-amino-N-(1-benzothiophen-5-yl)cyclohexane-1-carboxamide
CID 60848684
N-(2-benzoyl-4-chlorophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935002
1-(2-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 26577975

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 16828258) is N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3sccc3c2)CC1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is AJYHUJGPKXRMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S3/c1-27-19-4-2-3-5-20(19)29(25,26)23-11-8-15(9-12-23)21(24)22-17-6-7-18-16(14-17)10-13-28-18/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,22,24).
What are the key properties of N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16828258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).