N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C21H20ClN5O3S — CID 95070851

IUPACN-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C21H20ClN5O3S/c1-30-17-10-3-2-8-15(17)24-21(29)27-11-5-9-16(27)19-25-26-20(31-19)18(28)23-14-7-4-6-13(22)12-14/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H,23,28)(H,24,29)/t16-/m1/s1
InChIKeyJHBFRWRQONBAHM-MRXNPFEDSA-N
MW457.94 g/mol
LogP4.82
Rot. Bonds5

About N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070851) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070851
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C21H20ClN5O3S/c1-30-17-10-3-2-8-15(17)24-21(29)27-11-5-9-16(27)19-25-26-20(31-19)18(28)23-14-7-4-6-13(22)12-14/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H,23,28)(H,24,29)/t16-/m1/s1
InChIKeyJHBFRWRQONBAHM-MRXNPFEDSA-N
XLogP4.82
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070605
N-(3-fluorophenyl)-5-[1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072354
N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070855
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072297
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070357
N-(3,4-difluorophenyl)-5-[1-[(2,4-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072607
N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070389
N-(3-fluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070595
5-[1-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072386

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070851) is N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is COc1ccccc1NC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JHBFRWRQONBAHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-30-17-10-3-2-8-15(17)24-21(29)27-11-5-9-16(27)19-25-26-20(31-19)18(28)23-14-7-4-6-13(22)12-14/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H,23,28)(H,24,29)/t16-/m1/s1.
What are the key properties of N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).