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

C23H24N4O3S — CID 95070285

IUPAC5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C23H24N4O3S/c1-15-5-9-17(10-6-15)24-21(29)23-26-25-22(31-23)19-4-3-13-27(19)20(28)14-16-7-11-18(30-2)12-8-16/h5-12,19H,3-4,13-14H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyMYXPVCUBOBISQZ-IBGZPJMESA-N
MW436.54 g/mol
LogP4.01
Rot. Bonds6

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

5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070285) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070285
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C23H24N4O3S/c1-15-5-9-17(10-6-15)24-21(29)23-26-25-22(31-23)19-4-3-13-27(19)20(28)14-16-7-11-18(30-2)12-8-16/h5-12,19H,3-4,13-14H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyMYXPVCUBOBISQZ-IBGZPJMESA-N
XLogP4.01
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072318
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072137
ethyl 2-[4-[[(2R)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 95070797
5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070342
N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070335
5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071354
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
N-(4-fluorophenyl)-5-[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070214

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070285) is 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(CC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MYXPVCUBOBISQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15-5-9-17(10-6-15)24-21(29)23-26-25-22(31-23)19-4-3-13-27(19)20(28)14-16-7-11-18(30-2)12-8-16/h5-12,19H,3-4,13-14H2,1-2H3,(H,24,29)/t19-/m0/s1.
What are the key properties of 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).