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

C22H21FN4O3S — CID 95070342

IUPAC5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@H]3CCCN3C(=O)COc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H21FN4O3S/c1-14-4-8-16(9-5-14)24-20(29)22-26-25-21(31-22)18-3-2-12-27(18)19(28)13-30-17-10-6-15(23)7-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,24,29)/t18-/m1/s1
InChIKeyHEBZMUBKPXZHSJ-GOSISDBHSA-N
MW440.50 g/mol
LogP3.98
Rot. Bonds6

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

5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070342) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070342
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@H]3CCCN3C(=O)COc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H21FN4O3S/c1-14-4-8-16(9-5-14)24-20(29)22-26-25-21(31-22)18-3-2-12-27(18)19(28)13-30-17-10-6-15(23)7-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,24,29)/t18-/m1/s1
InChIKeyHEBZMUBKPXZHSJ-GOSISDBHSA-N
XLogP3.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070335
5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070709
5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070285
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072194
N-(4-fluorophenyl)-5-[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070214
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
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-chlorophenyl)-5-[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817038
5-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070315
5-[1-(3,5-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072179

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070342) is 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc([C@H]3CCCN3C(=O)COc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HEBZMUBKPXZHSJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14-4-8-16(9-5-14)24-20(29)22-26-25-21(31-22)18-3-2-12-27(18)19(28)13-30-17-10-6-15(23)7-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,24,29)/t18-/m1/s1.
What are the key properties of 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).