ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate

C23H22FN5O4S — CID 95070561

IUPACethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C23H22FN5O4S/c1-2-33-22(31)14-8-10-16(11-9-14)26-23(32)29-12-4-7-18(29)20-27-28-21(34-20)19(30)25-17-6-3-5-15(24)13-17/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,25,30)(H,26,32)/t18-/m1/s1
InChIKeyARSVOWQUSZXVSC-GOSISDBHSA-N
MW483.53 g/mol
LogP4.48
Rot. Bonds6

About ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate

ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 95070561) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID95070561
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC Nameethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C23H22FN5O4S/c1-2-33-22(31)14-8-10-16(11-9-14)26-23(32)29-12-4-7-18(29)20-27-28-21(34-20)19(30)25-17-6-3-5-15(24)13-17/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,25,30)(H,26,32)/t18-/m1/s1
InChIKeyARSVOWQUSZXVSC-GOSISDBHSA-N
XLogP4.48
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070630
N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070591
5-[1-(4-ethoxybenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072150
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070977
5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070584
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072161
5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070709
5-[1-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072386
N-(3-fluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070595

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate (CID 95070561) is ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is ARSVOWQUSZXVSC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-2-33-22(31)14-8-10-16(11-9-14)26-23(32)29-12-4-7-18(29)20-27-28-21(34-20)19(30)25-17-6-3-5-15(24)13-17/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,25,30)(H,26,32)/t18-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 483.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 95070561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).