5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C19H24FN5O3S — CID 95070584

IUPAC5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOCCCNC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2cccc(F)c2)s1
InChIInChI=1S/C19H24FN5O3S/c1-2-28-11-5-9-21-19(27)25-10-4-8-15(25)17-23-24-18(29-17)16(26)22-14-7-3-6-13(20)12-14/h3,6-7,12,15H,2,4-5,8-11H2,1H3,(H,21,27)(H,22,26)/t15-/m0/s1
InChIKeyFEDWZILDIOHIBA-HNNXBMFYSA-N
MW421.50 g/mol
LogP3.20
Rot. Bonds8

About 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070584) has the molecular formula C19H24FN5O3S and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070584
Molecular FormulaC19H24FN5O3S
Molecular Weight421.50 g/mol
Exact Mass421.16
IUPAC Name5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOCCCNC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2cccc(F)c2)s1
InChIInChI=1S/C19H24FN5O3S/c1-2-28-11-5-9-21-19(27)25-10-4-8-15(25)17-23-24-18(29-17)16(26)22-14-7-3-6-13(20)12-14/h3,6-7,12,15H,2,4-5,8-11H2,1H3,(H,21,27)(H,22,26)/t15-/m0/s1
InChIKeyFEDWZILDIOHIBA-HNNXBMFYSA-N
XLogP3.20
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070561
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
5-[1-(4-ethoxybenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072150
N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
N-(3-fluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070595
5-[1-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072386
N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072148
N-(3-fluorophenyl)-5-[1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072354
N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070647
N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070591
5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072161
N-(3-fluorophenyl)-5-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072149

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070584) is 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCOCCCNC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2cccc(F)c2)s1.
What is the InChIKey of 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FEDWZILDIOHIBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24FN5O3S/c1-2-28-11-5-9-21-19(27)25-10-4-8-15(25)17-23-24-18(29-17)16(26)22-14-7-3-6-13(20)12-14/h3,6-7,12,15H,2,4-5,8-11H2,1H3,(H,21,27)(H,22,26)/t15-/m0/s1.
What are the key properties of 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).