(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide

C26H33F3N4O2S — CID 138671417

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide (PubChem CID 138671417) has the molecular formula C26H33F3N4O2S and a molecular weight of 522.64 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide
• PubChem CID: 138671417
• Molecular Formula: C26H33F3N4O2S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.23
• IUPAC Name: (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide
• SMILES: Cc1nc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cs1
• InChI: InChI=1S/C26H33F3N4O2S/c1-18-30-22(16-36-18)7-8-24(34)31-21-5-2-19(3-6-21)10-13-33-14-11-20-4-9-25(32-23(20)12-15-33)35-17-26(27,28)29/h4,7-9,16,19,21H,2-3,5-6,10-15,17H2,1H3,(H,31,34)/b8-7+
• InChIKey: XDYOBCVUACNQJP-BQYQJAHWSA-N
• XLogP: 4.97
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?

The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide (CID 138671417) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide is Cc1nc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cs1.

What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?

The InChIKey is XDYOBCVUACNQJP-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H33F3N4O2S/c1-18-30-22(16-36-18)7-8-24(34)31-21-5-2-19(3-6-21)10-13-33-14-11-20-4-9-25(32-23(20)12-15-33)35-17-26(27,28)29/h4,7-9,16,19,21H,2-3,5-6,10-15,17H2,1H3,(H,31,34)/b8-7+.

What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide has a molecular weight of 522.64 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 138671417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).