N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H21ClN4O2S — CID 17082058

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-2-14-5-9-18(10-6-14)27-13-16(12-20(27)28)21(29)24-22-26-25-19(30-22)11-15-3-7-17(23)8-4-15/h3-10,16H,2,11-13H2,1H3,(H,24,26,29)
InChIKeyQFOHICQMSSLEOK-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.34
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17082058) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17082058
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-2-14-5-9-18(10-6-14)27-13-16(12-20(27)28)21(29)24-22-26-25-19(30-22)11-15-3-7-17(23)8-4-15/h3-10,16H,2,11-13H2,1H3,(H,24,26,29)
InChIKeyQFOHICQMSSLEOK-UHFFFAOYSA-N
XLogP4.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401626
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401636
1-(4-ethylphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082119
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909
1-(4-ethylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17082120
(3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445895
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17309387
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497606
(3R)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9389767
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120937
(3R)-1-(4-ethylphenyl)-5-oxo-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438685
(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40963991

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17082058) is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QFOHICQMSSLEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-2-14-5-9-18(10-6-14)27-13-16(12-20(27)28)21(29)24-22-26-25-19(30-22)11-15-3-7-17(23)8-4-15/h3-10,16H,2,11-13H2,1H3,(H,24,26,29).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17082058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).