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

C23H21ClN4O4S — CID 17203758

IUPAC(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1OC
InChIInChI=1S/C23H21ClN4O4S/c1-31-18-9-3-14(11-19(18)32-2)4-10-20(29)25-23-27-26-22(33-23)15-12-21(30)28(13-15)17-7-5-16(24)6-8-17/h3-11,15H,12-13H2,1-2H3,(H,25,27,29)/b10-4+
InChIKeyRSAHDTDTCKEYNB-ONNFQVAWSA-N
MW484.97 g/mol
LogP4.38
Rot. Bonds7

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

(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 17203758) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID17203758
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC Name(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1OC
InChIInChI=1S/C23H21ClN4O4S/c1-31-18-9-3-14(11-19(18)32-2)4-10-20(29)25-23-27-26-22(33-23)15-12-21(30)28(13-15)17-7-5-16(24)6-8-17/h3-11,15H,12-13H2,1-2H3,(H,25,27,29)/b10-4+
InChIKeyRSAHDTDTCKEYNB-ONNFQVAWSA-N
XLogP4.38
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
(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-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203780
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203498
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7563894
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 17203658
(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17203798
2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17203730
(E)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203782
2,2,2-trichloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203625

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(C3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1OC.
What is the InChIKey of (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is RSAHDTDTCKEYNB-ONNFQVAWSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-31-18-9-3-14(11-19(18)32-2)4-10-20(29)25-23-27-26-22(33-23)15-12-21(30)28(13-15)17-7-5-16(24)6-8-17/h3-11,15H,12-13H2,1-2H3,(H,25,27,29)/b10-4+.
What are the key properties of (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 484.97 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17203758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).