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

C26H27Cl2N5O3S — CID 10325472

IUPAC3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C26H26ClN5O3S.ClH/c27-19-9-6-17(7-10-19)26-29-15-21(36-26)18(14-24(33)34)13-23-31-22(32-35-23)5-1-4-20-11-8-16-3-2-12-28-25(16)30-20;/h6-11,15,18H,1-5,12-14H2,(H,28,30)(H,33,34);1H
InChIKeyRHLXEMRZXLKWFL-UHFFFAOYSA-N
MW560.51 g/mol
LogP6.00
Rot. Bonds10

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

3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride (PubChem CID 10325472) has the molecular formula C26H27Cl2N5O3S and a molecular weight of 560.51 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride
PubChem CID10325472
Molecular FormulaC26H27Cl2N5O3S
Molecular Weight560.51 g/mol
Exact Mass559.12
IUPAC Name3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C26H26ClN5O3S.ClH/c27-19-9-6-17(7-10-19)26-29-15-21(36-26)18(14-24(33)34)13-23-31-22(32-35-23)5-1-4-20-11-8-16-3-2-12-28-25(16)30-20;/h6-11,15,18H,1-5,12-14H2,(H,28,30)(H,33,34);1H
InChIKeyRHLXEMRZXLKWFL-UHFFFAOYSA-N
XLogP6.00
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride?
The IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride (CID 10325472) is 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride is Cl.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride?
The InChIKey is RHLXEMRZXLKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3S.ClH/c27-19-9-6-17(7-10-19)26-29-15-21(36-26)18(14-24(33)34)13-23-31-22(32-35-23)5-1-4-20-11-8-16-3-2-12-28-25(16)30-20;/h6-11,15,18H,1-5,12-14H2,(H,28,30)(H,33,34);1H.
What are the key properties of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride?
3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride has a molecular weight of 560.51 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 10325472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).