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

C26H34F2N4O2S — CID 138671104

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

(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 138671104) has the molecular formula C26H34F2N4O2S and a molecular weight of 504.65 g/mol. Its IUPAC name is (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
• PubChem CID: 138671104
• Molecular Formula: C26H34F2N4O2S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.24
• IUPAC Name: (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
• SMILES: Cc1nc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cs1
• InChI: InChI=1S/C26H34F2N4O2S/c1-18-29-22(17-35-18)7-8-25(33)30-21-5-2-19(3-6-21)10-13-32-14-11-20-4-9-26(34-16-24(27)28)31-23(20)12-15-32/h4,7-9,17,19,21,24H,2-3,5-6,10-16H2,1H3,(H,30,33)/b8-7+
• InChIKey: DWVMEQRGLCQBSO-BQYQJAHWSA-N
• XLogP: 4.67
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	4.67
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)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 138671104) is (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

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

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

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

The InChIKey is DWVMEQRGLCQBSO-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H34F2N4O2S/c1-18-29-22(17-35-18)7-8-25(33)30-21-5-2-19(3-6-21)10-13-32-14-11-20-4-9-26(34-16-24(27)28)31-23(20)12-15-32/h4,7-9,17,19,21,24H,2-3,5-6,10-16H2,1H3,(H,30,33)/b8-7+.

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

(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 504.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 138671104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).