(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide

C23H32N2O3S — CID 55593949

IUPAC(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide
SMILESCCC1CCC(N(C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)C2CC2)CC1
InChIInChI=1S/C23H32N2O3S/c1-2-18-4-11-21(12-5-18)25(22-13-14-22)23(26)15-8-19-6-9-20(10-7-19)24-16-3-17-29(24,27)28/h6-10,15,18,21-22H,2-5,11-14,16-17H2,1H3/b15-8+
InChIKeyCHXPVVQTHWMBQS-OVCLIPMQSA-N
MW416.59 g/mol
LogP4.20
Rot. Bonds6

About (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide

(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide (PubChem CID 55593949) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide
PubChem CID55593949
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide
SMILESCCC1CCC(N(C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)C2CC2)CC1
InChIInChI=1S/C23H32N2O3S/c1-2-18-4-11-21(12-5-18)25(22-13-14-22)23(26)15-8-19-6-9-20(10-7-19)24-16-3-17-29(24,27)28/h6-10,15,18,21-22H,2-5,11-14,16-17H2,1H3/b15-8+
InChIKeyCHXPVVQTHWMBQS-OVCLIPMQSA-N
XLogP4.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate
CID 71899190
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55510870
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55992486
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 38012545
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide (CID 55593949) is (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide is CCC1CCC(N(C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)C2CC2)CC1.
What is the InChIKey of (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide?
The InChIKey is CHXPVVQTHWMBQS-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-2-18-4-11-21(12-5-18)25(22-13-14-22)23(26)15-8-19-6-9-20(10-7-19)24-16-3-17-29(24,27)28/h6-10,15,18,21-22H,2-5,11-14,16-17H2,1H3/b15-8+.
What are the key properties of (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide?
(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide has a molecular weight of 416.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 55593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).