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

C21H25N5O3S — CID 10053049

IUPAC3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1ncc(C(CC(=O)O)Cc2nnc(CCCc3ccc4c(n3)NCCC4)o2)s1
InChIInChI=1S/C21H25N5O3S/c1-13-23-12-17(30-13)15(11-20(27)28)10-19-26-25-18(29-19)6-2-5-16-8-7-14-4-3-9-22-21(14)24-16/h7-8,12,15H,2-6,9-11H2,1H3,(H,22,24)(H,27,28)
InChIKeyYPCBDWZSYMGNHG-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.56
Rot. Bonds9

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

3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 10053049) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID10053049
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1ncc(C(CC(=O)O)Cc2nnc(CCCc3ccc4c(n3)NCCC4)o2)s1
InChIInChI=1S/C21H25N5O3S/c1-13-23-12-17(30-13)15(11-20(27)28)10-19-26-25-18(29-19)6-2-5-16-8-7-14-4-3-9-22-21(14)24-16/h7-8,12,15H,2-6,9-11H2,1H3,(H,22,24)(H,27,28)
InChIKeyYPCBDWZSYMGNHG-UHFFFAOYSA-N
XLogP3.56
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 10053049) is 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid is Cc1ncc(C(CC(=O)O)Cc2nnc(CCCc3ccc4c(n3)NCCC4)o2)s1.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is YPCBDWZSYMGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-23-12-17(30-13)15(11-20(27)28)10-19-26-25-18(29-19)6-2-5-16-8-7-14-4-3-9-22-21(14)24-16/h7-8,12,15H,2-6,9-11H2,1H3,(H,22,24)(H,27,28).
What are the key properties of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 427.53 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 10053049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).