(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

C23H28N2O2S — CID 92583392

IUPAC(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1
InChIInChI=1S/C23H28N2O2S/c1-16-13-19(16)21(26)25-11-4-10-23(15-25,22(27)24-2)14-17-6-8-18(9-7-17)20-5-3-12-28-20/h3,5-9,12,16,19H,4,10-11,13-15H2,1-2H3,(H,24,27)/t16-,19+,23-/m0/s1
InChIKeyAKSHJIBAXMRDCN-QUZZAMIASA-N
MW396.56 g/mol
LogP3.97
Rot. Bonds5

About (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92583392) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92583392
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1
InChIInChI=1S/C23H28N2O2S/c1-16-13-19(16)21(26)25-11-4-10-23(15-25,22(27)24-2)14-17-6-8-18(9-7-17)20-5-3-12-28-20/h3,5-9,12,16,19H,4,10-11,13-15H2,1-2H3,(H,24,27)/t16-,19+,23-/m0/s1
InChIKeyAKSHJIBAXMRDCN-QUZZAMIASA-N
XLogP3.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 92583392) is (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is CNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1.
What is the InChIKey of (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is AKSHJIBAXMRDCN-QUZZAMIASA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-16-13-19(16)21(26)25-11-4-10-23(15-25,22(27)24-2)14-17-6-8-18(9-7-17)20-5-3-12-28-20/h3,5-9,12,16,19H,4,10-11,13-15H2,1-2H3,(H,24,27)/t16-,19+,23-/m0/s1.
What are the key properties of (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92583392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).