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

C23H26N4O2S — CID 10224076

IUPAC3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)cs1)c1cccnc1
InChIInChI=1S/C23H26N4O2S/c28-22(29)13-18(17-5-2-10-24-14-17)12-21-26-20(15-30-21)7-1-6-19-9-8-16-4-3-11-25-23(16)27-19/h2,5,8-10,14-15,18H,1,3-4,6-7,11-13H2,(H,25,27)(H,28,29)
InChIKeyYJEMEHUCYWGTRV-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.27
Rot. Bonds9

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

3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid (PubChem CID 10224076) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
PubChem CID10224076
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)cs1)c1cccnc1
InChIInChI=1S/C23H26N4O2S/c28-22(29)13-18(17-5-2-10-24-14-17)12-21-26-20(15-30-21)7-1-6-19-9-8-16-4-3-11-25-23(16)27-19/h2,5,8-10,14-15,18H,1,3-4,6-7,11-13H2,(H,25,27)(H,28,29)
InChIKeyYJEMEHUCYWGTRV-UHFFFAOYSA-N
XLogP4.27
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid (CID 10224076) is 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid is O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)cs1)c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is YJEMEHUCYWGTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c28-22(29)13-18(17-5-2-10-24-14-17)12-21-26-20(15-30-21)7-1-6-19-9-8-16-4-3-11-25-23(16)27-19/h2,5,8-10,14-15,18H,1,3-4,6-7,11-13H2,(H,25,27)(H,28,29).
What are the key properties of 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 422.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 10224076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).