(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C22H22N4O3S — CID 39043011

IUPAC(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)Nc2nnc(CCc3ccccc3)s2)CC1=O
InChIInChI=1S/C22H22N4O3S/c1-29-18-10-6-5-9-17(18)26-14-16(13-20(26)27)21(28)23-22-25-24-19(30-22)12-11-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,23,25,28)/t16-/m0/s1
InChIKeyDCEKKCLMVPGXMA-INIZCTEOSA-N
MW422.51 g/mol
LogP3.32
Rot. Bonds7

About (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 39043011) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID39043011
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)Nc2nnc(CCc3ccccc3)s2)CC1=O
InChIInChI=1S/C22H22N4O3S/c1-29-18-10-6-5-9-17(18)26-14-16(13-20(26)27)21(28)23-22-25-24-19(30-22)12-11-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,23,25,28)/t16-/m0/s1
InChIKeyDCEKKCLMVPGXMA-INIZCTEOSA-N
XLogP3.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41066152
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51720446
1-(3,5-dimethylphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120940
1-(2-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892690
1-(3-methylphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120694
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 41105956
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668
(3R)-1-(3-methoxyphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41145410
1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 44906160
(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40963991
1-(2,4-dimethylphenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17152235
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6463897

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 39043011) is (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(CCc3ccccc3)s2)CC1=O.
What is the InChIKey of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is DCEKKCLMVPGXMA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-29-18-10-6-5-9-17(18)26-14-16(13-20(26)27)21(28)23-22-25-24-19(30-22)12-11-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,23,25,28)/t16-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 39043011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).