3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid

C23H25FN4O2S — CID 10437643

IUPAC3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1nnc(CCCc2ccc3c(n2)NCCC3)s1)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2S/c24-18-9-6-15(7-10-18)17(14-22(29)30)13-21-28-27-20(31-21)5-1-4-19-11-8-16-3-2-12-25-23(16)26-19/h6-11,17H,1-5,12-14H2,(H,25,26)(H,29,30)
InChIKeyHCBRVMNLUAKDAJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.41
Rot. Bonds9

About 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid

3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid (PubChem CID 10437643) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid
PubChem CID10437643
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1nnc(CCCc2ccc3c(n2)NCCC3)s1)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2S/c24-18-9-6-15(7-10-18)17(14-22(29)30)13-21-28-27-20(31-21)5-1-4-19-11-8-16-3-2-12-25-23(16)26-19/h6-11,17H,1-5,12-14H2,(H,25,26)(H,29,30)
InChIKeyHCBRVMNLUAKDAJ-UHFFFAOYSA-N
XLogP4.41
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10200045
4-(2-(3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)-3-p-tolylbutanoic acid
CID 10003119
3-(3,4-Difluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10027119
3-(3-Fluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10410948
(E)-3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-non-4-enoic acid
CID 44396497
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 122499699
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178317720
(3S)-3-(3-fluorophenyl)-3-[(3R)-2-oxo-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-3-yl]propanoic acid
CID 9845321
(3R)-3-(3-fluorophenyl)-3-[(3R)-2-oxo-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-3-yl]propanoic acid
CID 9867101
(3R)-3-(3-fluorophenyl)-3-[(3S)-2-oxo-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-3-yl]propanoic acid
CID 9888648
(3S)-3-(3-fluorophenyl)-3-[(3S)-2-oxo-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-3-yl]propanoic acid
CID 9910292
3-(3-Fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid
CID 10112992

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid (CID 10437643) is 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid is O=C(O)CC(Cc1nnc(CCCc2ccc3c(n2)NCCC3)s1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The InChIKey is HCBRVMNLUAKDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c24-18-9-6-15(7-10-18)17(14-22(29)30)13-21-28-27-20(31-21)5-1-4-19-11-8-16-3-2-12-25-23(16)26-19/h6-11,17H,1-5,12-14H2,(H,25,26)(H,29,30).
What are the key properties of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid has a molecular weight of 440.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid is sourced from PubChem (CID 10437643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).