(E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one

C25H32F2N4O2S — CID 162142082

About (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one

(E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one (PubChem CID 162142082) has the molecular formula C25H32F2N4O2S and a molecular weight of 490.62 g/mol. Its IUPAC name is (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one
• PubChem CID: 162142082
• Molecular Formula: C25H32F2N4O2S
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.22
• IUPAC Name: (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one
• SMILES: CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(CC(=O)/C=C/c3cncnc3)CC1)C2
• InChI: InChI=1S/C25H32F2N4O2S/c1-25(26,27)16-33-24-30-22-15-31(11-9-23(22)34-24)10-8-18-2-4-19(5-3-18)12-21(32)7-6-20-13-28-17-29-14-20/h6-7,13-14,17-19H,2-5,8-12,15-16H2,1H3/b7-6+
• InChIKey: ZKBCMRSWPMVLLX-VOTSOKGWSA-N
• XLogP: 5.19
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
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)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one?

The IUPAC name of (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one (CID 162142082) is (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one.

What is the SMILES notation for (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one?

The canonical SMILES for (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one is CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(CC(=O)/C=C/c3cncnc3)CC1)C2.

What is the InChIKey of (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one?

The InChIKey is ZKBCMRSWPMVLLX-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H32F2N4O2S/c1-25(26,27)16-33-24-30-22-15-31(11-9-23(22)34-24)10-8-18-2-4-19(5-3-18)12-21(32)7-6-20-13-28-17-29-14-20/h6-7,13-14,17-19H,2-5,8-12,15-16H2,1H3/b7-6+.

What are the key properties of (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one?

(E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one has a molecular weight of 490.62 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-4-pyrimidin-5-ylbut-3-en-2-one is sourced from PubChem (CID 162142082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).