ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate

C33H36N2O4S — CID 23111861

About ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate

ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate (PubChem CID 23111861) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
• PubChem CID: 23111861
• Molecular Formula: C33H36N2O4S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.24
• IUPAC Name: ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
• SMILES: CCCN(Cc1ccc(COc2ccc3c(c2)OCCC(C(=O)OCC)C3)cc1)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C33H36N2O4S/c1-3-17-35(33-34-30(23-40-33)26-8-6-5-7-9-26)21-24-10-12-25(13-11-24)22-39-29-15-14-27-19-28(32(36)37-4-2)16-18-38-31(27)20-29/h5-15,20,23,28H,3-4,16-19,21-22H2,1-2H3
• InChIKey: PLDDKRISVYTHHY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 60.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?

The IUPAC name of ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate (CID 23111861) is ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate.

What is the SMILES notation for ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?

The canonical SMILES for ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate is CCCN(Cc1ccc(COc2ccc3c(c2)OCCC(C(=O)OCC)C3)cc1)c1nc(-c2ccccc2)cs1.

What is the InChIKey of ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?

The InChIKey is PLDDKRISVYTHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-3-17-35(33-34-30(23-40-33)26-8-6-5-7-9-26)21-24-10-12-25(13-11-24)22-39-29-15-14-27-19-28(32(36)37-4-2)16-18-38-31(27)20-29/h5-15,20,23,28H,3-4,16-19,21-22H2,1-2H3.

What are the key properties of ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?

ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate has a molecular weight of 556.73 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 23111861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).