ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate

C23H22ClN5O4S — CID 95070630

IUPACethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C23H22ClN5O4S/c1-2-33-22(31)14-5-3-6-17(13-14)26-23(32)29-12-4-7-18(29)20-27-28-21(34-20)19(30)25-16-10-8-15(24)9-11-16/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,25,30)(H,26,32)/t18-/m0/s1
InChIKeyIUPDAURPERANCT-SFHVURJKSA-N
MW499.98 g/mol
LogP4.99
Rot. Bonds6

About ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate

ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 95070630) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID95070630
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Nameethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C23H22ClN5O4S/c1-2-33-22(31)14-5-3-6-17(13-14)26-23(32)29-12-4-7-18(29)20-27-28-21(34-20)19(30)25-16-10-8-15(24)9-11-16/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,25,30)(H,26,32)/t18-/m0/s1
InChIKeyIUPDAURPERANCT-SFHVURJKSA-N
XLogP4.99
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate 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

N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070561
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468
ethyl 2-[4-[[(2R)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 95070797
N-(4-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070605
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070357
N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072278

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate (CID 95070630) is ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is IUPDAURPERANCT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-2-33-22(31)14-5-3-6-17(13-14)26-23(32)29-12-4-7-18(29)20-27-28-21(34-20)19(30)25-16-10-8-15(24)9-11-16/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,25,30)(H,26,32)/t18-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 499.98 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 95070630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).