(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide

C15H21ClN2OS — CID 120618136

IUPAC(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C15H21ClN2OS/c1-3-8-18(10-13-4-5-14(16)20-13)15(19)12-6-7-17-11(2)9-12/h3-5,11-12,17H,1,6-10H2,2H3/t11-,12-/m0/s1
InChIKeyBGOJLYASUVWBKN-RYUDHWBXSA-N
MW312.87 g/mol
LogP3.30
Rot. Bonds5

About (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide

(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 120618136) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID120618136
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C15H21ClN2OS/c1-3-8-18(10-13-4-5-14(16)20-13)15(19)12-6-7-17-11(2)9-12/h3-5,11-12,17H,1,6-10H2,2H3/t11-,12-/m0/s1
InChIKeyBGOJLYASUVWBKN-RYUDHWBXSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120618135
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 60717412
N-[(5-chlorothiophen-2-yl)methyl]-4-hydroxy-N-prop-2-enylpyrrolidine-2-carboxamide
CID 54869478
(2S,4S)-N-[(2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120625240
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120629500
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 55360515
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119688630
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 119688622
N-[(5-chlorothiophen-2-yl)methyl]-5-cyclopropyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 39432778

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide (CID 120618136) is (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCN[C@@H](C)C1.
What is the InChIKey of (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is BGOJLYASUVWBKN-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-3-8-18(10-13-4-5-14(16)20-13)15(19)12-6-7-17-11(2)9-12/h3-5,11-12,17H,1,6-10H2,2H3/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide?
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 312.87 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 120618136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).