1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

C18H27N3O2S2 — CID 47030902

IUPAC1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1cccs1)C1CCCN(C(=O)N2CCCC2)C1
InChIInChI=1S/C18H27N3O2S2/c22-17(19-7-12-24-14-16-6-4-11-25-16)15-5-3-10-21(13-15)18(23)20-8-1-2-9-20/h4,6,11,15H,1-3,5,7-10,12-14H2,(H,19,22)
InChIKeyZSLPUOKKDVCCNY-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.03
Rot. Bonds6

About 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (PubChem CID 47030902) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
PubChem CID47030902
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1cccs1)C1CCCN(C(=O)N2CCCC2)C1
InChIInChI=1S/C18H27N3O2S2/c22-17(19-7-12-24-14-16-6-4-11-25-16)15-5-3-10-21(13-15)18(23)20-8-1-2-9-20/h4,6,11,15H,1-3,5,7-10,12-14H2,(H,19,22)
InChIKeyZSLPUOKKDVCCNY-UHFFFAOYSA-N
XLogP3.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxamide
CID 119482155
(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 97195010
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 46653457
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
(3S)-N-propyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 39977852
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 24566502
N-(3-cyclopentylpropyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43057667
3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
CID 70742198
(3S)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 51943392
(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802323
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
N-butyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053418

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (CID 47030902) is 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is O=C(NCCSCc1cccs1)C1CCCN(C(=O)N2CCCC2)C1.
What is the InChIKey of 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The InChIKey is ZSLPUOKKDVCCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c22-17(19-7-12-24-14-16-6-4-11-25-16)15-5-3-10-21(13-15)18(23)20-8-1-2-9-20/h4,6,11,15H,1-3,5,7-10,12-14H2,(H,19,22).
What are the key properties of 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide has a molecular weight of 381.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 47030902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).