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

C22H22FN5O3S — CID 95070709

IUPAC5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H22FN5O3S/c1-2-31-17-11-9-16(10-12-17)25-22(30)28-13-3-4-18(28)20-26-27-21(32-20)19(29)24-15-7-5-14(23)6-8-15/h5-12,18H,2-4,13H2,1H3,(H,24,29)(H,25,30)/t18-/m1/s1
InChIKeyXCVWCUNULXQHCF-GOSISDBHSA-N
MW455.52 g/mol
LogP4.70
Rot. Bonds6

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

5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070709) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070709
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H22FN5O3S/c1-2-31-17-11-9-16(10-12-17)25-22(30)28-13-3-4-18(28)20-26-27-21(32-20)19(29)24-15-7-5-14(23)6-8-15/h5-12,18H,2-4,13H2,1H3,(H,24,29)(H,25,30)/t18-/m1/s1
InChIKeyXCVWCUNULXQHCF-GOSISDBHSA-N
XLogP4.70
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070342
5-[1-(4-ethoxybenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072150
N-(4-fluorophenyl)-5-[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070214
N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072194
5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088352
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070960
ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070561
5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070709) is 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCOc1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XCVWCUNULXQHCF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-2-31-17-11-9-16(10-12-17)25-22(30)28-13-3-4-18(28)20-26-27-21(32-20)19(29)24-15-7-5-14(23)6-8-15/h5-12,18H,2-4,13H2,1H3,(H,24,29)(H,25,30)/t18-/m1/s1.
What are the key properties of 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).