2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

C21H18Cl2N4O3S — CID 17203827

IUPAC2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(N2CC(c3nnc(NC(=O)COc4ccc(Cl)cc4Cl)s3)CC2=O)c1
InChIInChI=1S/C21H18Cl2N4O3S/c1-12-3-2-4-15(7-12)27-10-13(8-19(27)29)20-25-26-21(31-20)24-18(28)11-30-17-6-5-14(22)9-16(17)23/h2-7,9,13H,8,10-11H2,1H3,(H,24,26,28)
InChIKeyBETNTEWSQLYMJU-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.69
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17203827) has the molecular formula C21H18Cl2N4O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID17203827
Molecular FormulaC21H18Cl2N4O3S
Molecular Weight477.37 g/mol
Exact Mass476.05
IUPAC Name2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(N2CC(c3nnc(NC(=O)COc4ccc(Cl)cc4Cl)s3)CC2=O)c1
InChIInChI=1S/C21H18Cl2N4O3S/c1-12-3-2-4-15(7-12)27-10-13(8-19(27)29)20-25-26-21(31-20)24-18(28)11-30-17-6-5-14(22)9-16(17)23/h2-7,9,13H,8,10-11H2,1H3,(H,24,26,28)
InChIKeyBETNTEWSQLYMJU-UHFFFAOYSA-N
XLogP4.69
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203833
N-[5-[(3S)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27262189
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
2,2-dimethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17203656
4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203076
(E)-3-(2-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203490
3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203151
2-ethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]hexanamide
CID 17203427
[4-[[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 17203194
N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 40966368
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 17203972
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40975295

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17203827) is 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(N2CC(c3nnc(NC(=O)COc4ccc(Cl)cc4Cl)s3)CC2=O)c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BETNTEWSQLYMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3S/c1-12-3-2-4-15(7-12)27-10-13(8-19(27)29)20-25-26-21(31-20)24-18(28)11-30-17-6-5-14(22)9-16(17)23/h2-7,9,13H,8,10-11H2,1H3,(H,24,26,28).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 477.37 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17203827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).