(2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide

C16H22N2OS — CID 141479959

IUPAC(2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide
SMILESC#Cc1scc(C)c1NC(=O)[C@@H]1CCCCN1CCC
InChIInChI=1S/C16H22N2OS/c1-4-9-18-10-7-6-8-13(18)16(19)17-15-12(3)11-20-14(15)5-2/h2,11,13H,4,6-10H2,1,3H3,(H,17,19)/t13-/m0/s1
InChIKeyHCPOPLJHCOGTSQ-ZDUSSCGKSA-N
MW290.43 g/mol
LogP3.24
Rot. Bonds4

About (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide

(2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide (PubChem CID 141479959) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide
PubChem CID141479959
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide
SMILESC#Cc1scc(C)c1NC(=O)[C@@H]1CCCCN1CCC
InChIInChI=1S/C16H22N2OS/c1-4-9-18-10-7-6-8-13(18)16(19)17-15-12(3)11-20-14(15)5-2/h2,11,13H,4,6-10H2,1,3H3,(H,17,19)/t13-/m0/s1
InChIKeyHCPOPLJHCOGTSQ-ZDUSSCGKSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethyl)-4-methylthiophen-3-yl]-1-propylpiperidine-2-carboxamide
CID 174849675
(2S)-N-(4-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
CID 24892800
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2R,6S)-2-N,6-N-bis(2,4-dimethylthiophen-3-yl)-1-propylpiperidine-2,6-dicarboxamide
CID 141479943
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
N-(2,4-dimethylthiophen-3-yl)-1-(2-methylprop-2-enyl)piperidine-2-carboxamide
CID 174849650
N-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-propylpiperidine-2-carboxamide
CID 174852434
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
(2R)-N-(2,6-dimethylphenyl)-1-ethylpiperidine-2-carboxamide
CID 71421475

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide (CID 141479959) is (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide is C#Cc1scc(C)c1NC(=O)[C@@H]1CCCCN1CCC.
What is the InChIKey of (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide?
The InChIKey is HCPOPLJHCOGTSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-4-9-18-10-7-6-8-13(18)16(19)17-15-12(3)11-20-14(15)5-2/h2,11,13H,4,6-10H2,1,3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide?
(2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-ethynyl-4-methylthiophen-3-yl)-1-propylpiperidine-2-carboxamide is sourced from PubChem (CID 141479959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).