(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

C24H24N4O3S — CID 17203780

IUPAC(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-4-8-19(12-16(15)2)28-14-18(13-22(28)30)23-26-27-24(32-23)25-21(29)11-7-17-5-9-20(31-3)10-6-17/h4-12,18H,13-14H2,1-3H3,(H,25,27,29)/b11-7+
InChIKeyQRSDXNBATFLKBD-YRNVUSSQSA-N
MW448.55 g/mol
LogP4.34
Rot. Bonds6

About (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 17203780) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID17203780
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-4-8-19(12-16(15)2)28-14-18(13-22(28)30)23-26-27-24(32-23)25-21(29)11-7-17-5-9-20(31-3)10-6-17/h4-12,18H,13-14H2,1-3H3,(H,25,27,29)/b11-7+
InChIKeyQRSDXNBATFLKBD-YRNVUSSQSA-N
XLogP4.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17203704
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
(E)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203782
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
N-[5-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40966043
(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17203479
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17204337
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203574
(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylprop-2-enamide
CID 17203843
(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17203798
(E)-3-(2-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203490

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 17203780) is (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1.
What is the InChIKey of (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is QRSDXNBATFLKBD-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-4-8-19(12-16(15)2)28-14-18(13-22(28)30)23-26-27-24(32-23)25-21(29)11-7-17-5-9-20(31-3)10-6-17/h4-12,18H,13-14H2,1-3H3,(H,25,27,29)/b11-7+.
What are the key properties of (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 448.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17203780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).