N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C22H22N4O3S — CID 95070335

IUPACN-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)COc3ccccc3)s2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-9-11-16(12-10-15)23-20(28)22-25-24-21(30-22)18-8-5-13-26(18)19(27)14-29-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyWZBLQKLNYKBZRR-SFHVURJKSA-N
MW422.51 g/mol
LogP3.84
Rot. Bonds6

About N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070335) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070335
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)COc3ccccc3)s2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-9-11-16(12-10-15)23-20(28)22-25-24-21(30-22)18-8-5-13-26(18)19(27)14-29-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyWZBLQKLNYKBZRR-SFHVURJKSA-N
XLogP3.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070342
5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070285
5-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072237
5-[(2S)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070304
5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070321
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
ethyl 2-[4-[[(2R)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 95070797
methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070755

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070335) is N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)COc3ccccc3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WZBLQKLNYKBZRR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-9-11-16(12-10-15)23-20(28)22-25-24-21(30-22)18-8-5-13-26(18)19(27)14-29-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).