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

C23H28N4O2S2 — CID 21059919

IUPAC3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1
InChIInChI=1S/C23H28N4O2S2/c1-2-20-25-13-19(31-20)16(12-22(28)29)11-18-14-30-21(26-18)7-3-6-17-9-8-15-5-4-10-24-23(15)27-17/h8-9,13-14,16H,2-7,10-12H2,1H3,(H,24,27)(H,28,29)
InChIKeyMNJAKFNXSOMLOL-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.89
Rot. Bonds10

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

3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 21059919) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID21059919
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1
InChIInChI=1S/C23H28N4O2S2/c1-2-20-25-13-19(31-20)16(12-22(28)29)11-18-14-30-21(26-18)7-3-6-17-9-8-15-5-4-10-24-23(15)27-17/h8-9,13-14,16H,2-7,10-12H2,1H3,(H,24,27)(H,28,29)
InChIKeyMNJAKFNXSOMLOL-UHFFFAOYSA-N
XLogP4.89
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 21059919) is 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is CCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1.
What is the InChIKey of 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is MNJAKFNXSOMLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-2-20-25-13-19(31-20)16(12-22(28)29)11-18-14-30-21(26-18)7-3-6-17-9-8-15-5-4-10-24-23(15)27-17/h8-9,13-14,16H,2-7,10-12H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 456.64 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 21059919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).