(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C18H28N2O3S3 — CID 92802318

IUPAC(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSC1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H28N2O3S3/c21-18(19-10-13-24-16-7-2-1-3-8-16)15-6-4-11-20(14-15)26(22,23)17-9-5-12-25-17/h5,9,12,15-16H,1-4,6-8,10-11,13-14H2,(H,19,21)/t15-/m0/s1
InChIKeyNCYLDIOHEQWBDA-HNNXBMFYSA-N
MW416.63 g/mol
LogP3.33
Rot. Bonds7

About (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 92802318) has the molecular formula C18H28N2O3S3 and a molecular weight of 416.63 g/mol. Its IUPAC name is (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID92802318
Molecular FormulaC18H28N2O3S3
Molecular Weight416.63 g/mol
Exact Mass416.13
IUPAC Name(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSC1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H28N2O3S3/c21-18(19-10-13-24-16-7-2-1-3-8-16)15-6-4-11-20(14-15)26(22,23)17-9-5-12-25-17/h5,9,12,15-16H,1-4,6-8,10-11,13-14H2,(H,19,21)/t15-/m0/s1
InChIKeyNCYLDIOHEQWBDA-HNNXBMFYSA-N
XLogP3.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
(3R)-N-[2-(1-methylpiperidin-4-yl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95875459
(3S)-N-[3-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 38017869
N-[3-(4-methylpiperazin-1-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43905757
N-[2-[di(propan-2-yl)amino]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55451031
N-[3-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43917011
(3R)-N-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012508
(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802323
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2-cyclopentylsulfanylethyl)piperidine-3-carboxamide
CID 32543820
(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 40971950
(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802325

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 92802318) is (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCCSC1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is NCYLDIOHEQWBDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O3S3/c21-18(19-10-13-24-16-7-2-1-3-8-16)15-6-4-11-20(14-15)26(22,23)17-9-5-12-25-17/h5,9,12,15-16H,1-4,6-8,10-11,13-14H2,(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 416.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92802318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).