N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide

C20H33NO4S — CID 171546120

IUPACN-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide
SMILESCC(=O)C1CCC(CN(C)C(=O)C(CC=O)SCCC(=O)C(C)C)CC1
InChIInChI=1S/C20H33NO4S/c1-14(2)18(24)10-12-26-19(9-11-22)20(25)21(4)13-16-5-7-17(8-6-16)15(3)23/h11,14,16-17,19H,5-10,12-13H2,1-4H3
InChIKeyMZLZDELZUYPGEH-UHFFFAOYSA-N
MW383.55 g/mol
LogP3.15
Rot. Bonds11

About N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide

N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide (PubChem CID 171546120) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide
PubChem CID171546120
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC NameN-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide
SMILESCC(=O)C1CCC(CN(C)C(=O)C(CC=O)SCCC(=O)C(C)C)CC1
InChIInChI=1S/C20H33NO4S/c1-14(2)18(24)10-12-26-19(9-11-22)20(25)21(4)13-16-5-7-17(8-6-16)15(3)23/h11,14,16-17,19H,5-10,12-13H2,1-4H3
InChIKeyMZLZDELZUYPGEH-UHFFFAOYSA-N
XLogP3.15
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide?
The IUPAC name of N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide (CID 171546120) is N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide.
What is the SMILES notation for N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide?
The canonical SMILES for N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide is CC(=O)C1CCC(CN(C)C(=O)C(CC=O)SCCC(=O)C(C)C)CC1.
What is the InChIKey of N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide?
The InChIKey is MZLZDELZUYPGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-14(2)18(24)10-12-26-19(9-11-22)20(25)21(4)13-16-5-7-17(8-6-16)15(3)23/h11,14,16-17,19H,5-10,12-13H2,1-4H3.
What are the key properties of N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide?
N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide has a molecular weight of 383.55 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylcyclohexyl)methyl]-N-methyl-2-(4-methyl-3-oxopentyl)sulfanyl-4-oxobutanamide is sourced from PubChem (CID 171546120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).