1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

C18H24N2O3S4 — CID 42940551

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSCc3ccsc3)C2)s1
InChIInChI=1S/C18H24N2O3S4/c1-14-4-5-17(26-14)27(22,23)20-8-2-3-16(11-20)18(21)19-7-10-25-13-15-6-9-24-12-15/h4-6,9,12,16H,2-3,7-8,10-11,13H2,1H3,(H,19,21)
InChIKeyHUUHNOSBBBHEGC-UHFFFAOYSA-N
MW444.67 g/mol
LogP3.57
Rot. Bonds8

About 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (PubChem CID 42940551) has the molecular formula C18H24N2O3S4 and a molecular weight of 444.67 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
PubChem CID42940551
Molecular FormulaC18H24N2O3S4
Molecular Weight444.67 g/mol
Exact Mass444.07
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSCc3ccsc3)C2)s1
InChIInChI=1S/C18H24N2O3S4/c1-14-4-5-17(26-14)27(22,23)20-8-2-3-16(11-20)18(21)19-7-10-25-13-15-6-9-24-12-15/h4-6,9,12,16H,2-3,7-8,10-11,13H2,1H3,(H,19,21)
InChIKeyHUUHNOSBBBHEGC-UHFFFAOYSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 24502025
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
(3R)-N-methyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
CID 35368613
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55656566
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558739
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
N-(3-amino-2-methylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119996944
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55717146
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 38554962
1-(5-methylthiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 55526975

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (CID 42940551) is 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSCc3ccsc3)C2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The InChIKey is HUUHNOSBBBHEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S4/c1-14-4-5-17(26-14)27(22,23)20-8-2-3-16(11-20)18(21)19-7-10-25-13-15-6-9-24-12-15/h4-6,9,12,16H,2-3,7-8,10-11,13H2,1H3,(H,19,21).
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide has a molecular weight of 444.67 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 42940551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).