3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide

C21H25N3O3S — CID 55992486

IUPAC3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC(C)N(Cc1cccnc1)C(=O)C=Cc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-17(2)23(16-19-5-3-12-22-15-19)21(25)11-8-18-6-9-20(10-7-18)24-13-4-14-28(24,26)27/h3,5-12,15,17H,4,13-14,16H2,1-2H3
InChIKeyQQTUPCVVMOTKJB-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.07
Rot. Bonds6

About 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 55992486) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID55992486
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC(C)N(Cc1cccnc1)C(=O)C=Cc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-17(2)23(16-19-5-3-12-22-15-19)21(25)11-8-18-6-9-20(10-7-18)24-13-4-14-28(24,26)27/h3,5-12,15,17H,4,13-14,16H2,1-2H3
InChIKeyQQTUPCVVMOTKJB-UHFFFAOYSA-N
XLogP3.07
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
CID 39350700
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyridin-3-ylpropanamide
CID 30697500
(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide
CID 55593949
(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
N-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxamide
CID 55690257
(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 55537547
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55538983

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 55992486) is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide is CC(C)N(Cc1cccnc1)C(=O)C=Cc1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is QQTUPCVVMOTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17(2)23(16-19-5-3-12-22-15-19)21(25)11-8-18-6-9-20(10-7-18)24-13-4-14-28(24,26)27/h3,5-12,15,17H,4,13-14,16H2,1-2H3.
What are the key properties of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide?
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55992486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).