N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C19H22ClN5O3S — CID 95070847

IUPACN-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc([C@@H]2CCCN2C(=O)NC[C@H]2CCCO2)s1
InChIInChI=1S/C19H22ClN5O3S/c20-12-5-7-13(8-6-12)22-16(26)18-24-23-17(29-18)15-4-1-9-25(15)19(27)21-11-14-3-2-10-28-14/h5-8,14-15H,1-4,9-11H2,(H,21,27)(H,22,26)/t14-,15+/m1/s1
InChIKeyGMFSHUJELRRXIU-CABCVRRESA-N
MW435.94 g/mol
LogP3.47
Rot. Bonds5

About N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070847) has the molecular formula C19H22ClN5O3S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070847
Molecular FormulaC19H22ClN5O3S
Molecular Weight435.94 g/mol
Exact Mass435.11
IUPAC NameN-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc([C@@H]2CCCN2C(=O)NC[C@H]2CCCO2)s1
InChIInChI=1S/C19H22ClN5O3S/c20-12-5-7-13(8-6-12)22-16(26)18-24-23-17(29-18)15-4-1-9-25(15)19(27)21-11-14-3-2-10-28-14/h5-8,14-15H,1-4,9-11H2,(H,21,27)(H,22,26)/t14-,15+/m1/s1
InChIKeyGMFSHUJELRRXIU-CABCVRRESA-N
XLogP3.47
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
N-(4-chlorophenyl)-5-[1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072432
5-[1-(oxolan-2-ylmethylcarbamoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376033
N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879388
N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
N-(4-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070605
N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072169
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071073
5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071044
N-(4-chlorophenyl)-5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071383
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070847) is N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nnc([C@@H]2CCCN2C(=O)NC[C@H]2CCCO2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GMFSHUJELRRXIU-CABCVRRESA-N. The full InChI is InChI=1S/C19H22ClN5O3S/c20-12-5-7-13(8-6-12)22-16(26)18-24-23-17(29-18)15-4-1-9-25(15)19(27)21-11-14-3-2-10-28-14/h5-8,14-15H,1-4,9-11H2,(H,21,27)(H,22,26)/t14-,15+/m1/s1.
What are the key properties of N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.94 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).