methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate

C15H13FN4O4S — CID 29131913

IUPACmethyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C15H13FN4O4S/c1-24-15(23)12-14(25-19-18-12)17-13(22)8-6-11(21)20(7-8)10-4-2-9(16)3-5-10/h2-5,8H,6-7H2,1H3,(H,17,22)/t8-/m1/s1
InChIKeyCTKYKVDEWPQETL-MRVPVSSYSA-N
MW364.36 g/mol
LogP1.46
Rot. Bonds4

About methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate

methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate (PubChem CID 29131913) has the molecular formula C15H13FN4O4S and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate
PubChem CID29131913
Molecular FormulaC15H13FN4O4S
Molecular Weight364.36 g/mol
Exact Mass364.06
IUPAC Namemethyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C15H13FN4O4S/c1-24-15(23)12-14(25-19-18-12)17-13(22)8-6-11(21)20(7-8)10-4-2-9(16)3-5-10/h2-5,8H,6-7H2,1H3,(H,17,22)/t8-/m1/s1
InChIKeyCTKYKVDEWPQETL-MRVPVSSYSA-N
XLogP1.46
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate
CID 55643192
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636
N-(2-chlorophenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3122127
(3R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369876
N-(2-ethyl-6-methylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2925283
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909
(3S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 679855
N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
(3R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260423
(3S)-N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 680186

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate (CID 29131913) is methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate is COC(=O)c1nnsc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate?
The InChIKey is CTKYKVDEWPQETL-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H13FN4O4S/c1-24-15(23)12-14(25-19-18-12)17-13(22)8-6-11(21)20(7-8)10-4-2-9(16)3-5-10/h2-5,8H,6-7H2,1H3,(H,17,22)/t8-/m1/s1.
What are the key properties of methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate?
methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 29131913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).