N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

C20H19ClN4OS — CID 18137854

IUPACN-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc(CN2CCCC2c2ccccc2)s1
InChIInChI=1S/C20H19ClN4OS/c21-15-8-10-16(11-9-15)22-19(26)20-24-23-18(27-20)13-25-12-4-7-17(25)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,22,26)
InChIKeyOQGILLLMMOOHFU-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.78
Rot. Bonds5

About N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 18137854) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID18137854
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC NameN-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc(CN2CCCC2c2ccccc2)s1
InChIInChI=1S/C20H19ClN4OS/c21-15-8-10-16(11-9-15)22-19(26)20-24-23-18(27-20)13-25-12-4-7-17(25)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,22,26)
InChIKeyOQGILLLMMOOHFU-UHFFFAOYSA-N
XLogP4.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
5-[[2-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 75500421
N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 16576232
5-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 110019399
N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55591818
N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97074896
5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 167986052
N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072169
N-(4-chlorophenyl)-5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071383
N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088437
N-phenyl-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 18137699
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 18137854) is N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nnc(CN2CCCC2c2ccccc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OQGILLLMMOOHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c21-15-8-10-16(11-9-15)22-19(26)20-24-23-18(27-20)13-25-12-4-7-17(25)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,22,26).
What are the key properties of N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 18137854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).