ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate

C29H32N4O3S — CID 22599464

About ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate

ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate (PubChem CID 22599464) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
• PubChem CID: 22599464
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C29H32N4O3S/c1-2-35-28(34)25(33-29-32-24-9-3-4-10-26(24)37-29)19-20-11-15-23(16-12-20)36-18-6-8-22-14-13-21-7-5-17-30-27(21)31-22/h3-4,9-16,25H,2,5-8,17-19H2,1H3,(H,30,31)(H,32,33)
• InChIKey: LTQGDLAZGBIFQX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate (CID 22599464) is ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1.

What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?

The InChIKey is LTQGDLAZGBIFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-2-35-28(34)25(33-29-32-24-9-3-4-10-26(24)37-29)19-20-11-15-23(16-12-20)36-18-6-8-22-14-13-21-7-5-17-30-27(21)31-22/h3-4,9-16,25H,2,5-8,17-19H2,1H3,(H,30,31)(H,32,33).

What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?

ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate has a molecular weight of 516.67 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate is sourced from PubChem (CID 22599464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).