N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide

C22H34N2O3S — CID 112838175

IUPACN-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide
SMILESCC(C)C(NC(=O)CCN1CCCS1(=O)=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H34N2O3S/c1-17(2)22(23-21(25)13-15-24-14-6-16-28(24,26)27)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h9-12,17-18,22H,3-8,13-16H2,1-2H3,(H,23,25)
InChIKeyPELXKBVOUGXKJK-UHFFFAOYSA-N
MW406.59 g/mol
LogP3.97
Rot. Bonds7

About N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide

N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide (PubChem CID 112838175) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide
PubChem CID112838175
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC NameN-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide
SMILESCC(C)C(NC(=O)CCN1CCCS1(=O)=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H34N2O3S/c1-17(2)22(23-21(25)13-15-24-14-6-16-28(24,26)27)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h9-12,17-18,22H,3-8,13-16H2,1-2H3,(H,23,25)
InChIKeyPELXKBVOUGXKJK-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide?
The IUPAC name of N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide (CID 112838175) is N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide.
What is the SMILES notation for N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide?
The canonical SMILES for N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide is CC(C)C(NC(=O)CCN1CCCS1(=O)=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide?
The InChIKey is PELXKBVOUGXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-17(2)22(23-21(25)13-15-24-14-6-16-28(24,26)27)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h9-12,17-18,22H,3-8,13-16H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide?
N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide has a molecular weight of 406.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyclohexylphenyl)-2-methylpropyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide is sourced from PubChem (CID 112838175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).