ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate

C25H29N5O3S — CID 162080200

About ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate

ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate (PubChem CID 162080200) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate
• PubChem CID: 162080200
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C(\c1cnc(OC)nc1)c1nc(CCCCc2ccc3c(n2)NCCC3)cs1
• InChI: InChI=1S/C25H29N5O3S/c1-3-33-22(31)13-21(18-14-27-25(32-2)28-15-18)24-30-20(16-34-24)9-5-4-8-19-11-10-17-7-6-12-26-23(17)29-19/h10-11,13-16H,3-9,12H2,1-2H3,(H,26,29)/b21-13+
• InChIKey: IDXVRRZTGBKIEO-FYJGNVAPSA-N
• XLogP: 4.26
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate (CID 162080200) is ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate is CCOC(=O)/C=C(\c1cnc(OC)nc1)c1nc(CCCCc2ccc3c(n2)NCCC3)cs1.

What is the InChIKey of ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate?

The InChIKey is IDXVRRZTGBKIEO-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-3-33-22(31)13-21(18-14-27-25(32-2)28-15-18)24-30-20(16-34-24)9-5-4-8-19-11-10-17-7-6-12-26-23(17)29-19/h10-11,13-16H,3-9,12H2,1-2H3,(H,26,29)/b21-13+.

What are the key properties of ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate?

ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate has a molecular weight of 479.61 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-(2-methoxypyrimidin-5-yl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]prop-2-enoate is sourced from PubChem (CID 162080200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).