(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C16H22N4O3S3 — CID 40971950

IUPAC(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCn1ccnc1SCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C16H22N4O3S3/c1-19-9-6-18-16(19)25-11-7-17-15(21)13-4-2-8-20(12-13)26(22,23)14-5-3-10-24-14/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3,(H,17,21)/t13-/m1/s1
InChIKeyLYYQRPAOOJIEKR-CYBMUJFWSA-N
MW414.58 g/mol
LogP1.79
Rot. Bonds7

About (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 40971950) has the molecular formula C16H22N4O3S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID40971950
Molecular FormulaC16H22N4O3S3
Molecular Weight414.58 g/mol
Exact Mass414.09
IUPAC Name(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCn1ccnc1SCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C16H22N4O3S3/c1-19-9-6-18-16(19)25-11-7-17-15(21)13-4-2-8-20(12-13)26(22,23)14-5-3-10-24-14/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3,(H,17,21)/t13-/m1/s1
InChIKeyLYYQRPAOOJIEKR-CYBMUJFWSA-N
XLogP1.79
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802318
(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-[3-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43917011
N-[2-[di(propan-2-yl)amino]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55451031
N-(1,3-thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826163
(3R)-N-[2-(3-methoxyphenoxy)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94111152
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
(3R)-N-[3-(4-methoxyphenyl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 38011691

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 40971950) is (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is Cn1ccnc1SCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is LYYQRPAOOJIEKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O3S3/c1-19-9-6-18-16(19)25-11-7-17-15(21)13-4-2-8-20(12-13)26(22,23)14-5-3-10-24-14/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3,(H,17,21)/t13-/m1/s1.
What are the key properties of (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 40971950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).