1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide

C21H30N2O2S — CID 45214124

IUPAC1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1
InChIInChI=1S/C21H30N2O2S/c1-26-19-10-7-16(8-11-19)13-22-21(25)18-9-12-20(24)23(15-18)14-17-5-3-2-4-6-17/h7-8,10-11,17-18H,2-6,9,12-15H2,1H3,(H,22,25)
InChIKeyDUWCGMLMEGGQDN-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.84
Rot. Bonds6

About 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide

1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 45214124) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID45214124
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1
InChIInChI=1S/C21H30N2O2S/c1-26-19-10-7-16(8-11-19)13-22-21(25)18-9-12-20(24)23(15-18)14-17-5-3-2-4-6-17/h7-8,10-11,17-18H,2-6,9,12-15H2,1H3,(H,22,25)
InChIKeyDUWCGMLMEGGQDN-UHFFFAOYSA-N
XLogP3.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide (CID 45214124) is 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide is CSc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is DUWCGMLMEGGQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-26-19-10-7-16(8-11-19)13-22-21(25)18-9-12-20(24)23(15-18)14-17-5-3-2-4-6-17/h7-8,10-11,17-18H,2-6,9,12-15H2,1H3,(H,22,25).
What are the key properties of 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 374.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 45214124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).