(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

C21H24ClN3O2S — CID 9087397

IUPAC(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C21H24ClN3O2S/c1-2-12-24(15-18-10-11-19(22)28-18)20(26)16-7-6-13-25(14-16)21(27)23-17-8-4-3-5-9-17/h2-5,8-11,16H,1,6-7,12-15H2,(H,23,27)/t16-/m0/s1
InChIKeyKNUTVWAHALUHSF-INIZCTEOSA-N
MW417.96 g/mol
LogP4.86
Rot. Bonds6

About (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (PubChem CID 9087397) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
PubChem CID9087397
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C21H24ClN3O2S/c1-2-12-24(15-18-10-11-19(22)28-18)20(26)16-7-6-13-25(14-16)21(27)23-17-8-4-3-5-9-17/h2-5,8-11,16H,1,6-7,12-15H2,(H,23,27)/t16-/m0/s1
InChIKeyKNUTVWAHALUHSF-INIZCTEOSA-N
XLogP4.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.86
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

3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-ethyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24655711
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
N-[(5-chlorothiophen-2-yl)methyl]-1-(cyclopropanecarbonyl)-N-ethylpiperidine-3-carboxamide
CID 55683478
(3R)-1-N-phenyl-3-N-(2-thiophen-2-ylethyl)-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 41166850
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974499
N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 43025033
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120618136
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 60717412
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120618135
1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 87023977
2-[cyclopropyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119202408
(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 40620948

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (CID 9087397) is (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The InChIKey is KNUTVWAHALUHSF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-2-12-24(15-18-10-11-19(22)28-18)20(26)16-7-6-13-25(14-16)21(27)23-17-8-4-3-5-9-17/h2-5,8-11,16H,1,6-7,12-15H2,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide has a molecular weight of 417.96 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 9087397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).