(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide

C25H32F3N5O2S — CID 149441706

About (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide

(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide (PubChem CID 149441706) has the molecular formula C25H32F3N5O2S and a molecular weight of 523.63 g/mol. Its IUPAC name is (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
• PubChem CID: 149441706
• Molecular Formula: C25H32F3N5O2S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.22
• IUPAC Name: (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
• SMILES: Cc1ncc(/C=C/C(=O)NC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)cn1
• InChI: InChI=1S/C25H32F3N5O2S/c1-17-29-14-18(15-30-17)2-3-23(34)31-19-4-8-25(28,9-5-19)10-13-33-11-6-20-21(7-12-33)36-24(32-20)35-16-22(26)27/h2-3,14-15,19,22H,4-13,16H2,1H3,(H,31,34)/b3-2+
• InChIKey: YVWRSMPIFCRHNU-NSCUHMNNSA-N
• XLogP: 4.16
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide (CID 149441706) is (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide is Cc1ncc(/C=C/C(=O)NC2CCC(F)(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)cn1.

What is the InChIKey of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?

The InChIKey is YVWRSMPIFCRHNU-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H32F3N5O2S/c1-17-29-14-18(15-30-17)2-3-23(34)31-19-4-8-25(28,9-5-19)10-13-33-11-6-20-21(7-12-33)36-24(32-20)35-16-22(26)27/h2-3,14-15,19,22H,4-13,16H2,1H3,(H,31,34)/b3-2+.

What are the key properties of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?

(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 523.63 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 149441706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).