1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one

C26H35F3N4OS — CID 147701405

About 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one

1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one (PubChem CID 147701405) has the molecular formula C26H35F3N4OS and a molecular weight of 508.65 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
• PubChem CID: 147701405
• Molecular Formula: C26H35F3N4OS
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
• SMILES: Cc1ncc(CC(=O)CC2CCC(CCN3CCc4cnc(CCC(F)(F)F)nc4CC3)CC2)s1
• InChI: InChI=1S/C26H35F3N4OS/c1-18-30-17-23(35-18)15-22(34)14-20-4-2-19(3-5-20)7-11-33-12-8-21-16-31-25(6-10-26(27,28)29)32-24(21)9-13-33/h16-17,19-20H,2-15H2,1H3
• InChIKey: GSXOERRAOBLTAL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?

The IUPAC name of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one (CID 147701405) is 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one.

What is the SMILES notation for 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?

The canonical SMILES for 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one is Cc1ncc(CC(=O)CC2CCC(CCN3CCc4cnc(CCC(F)(F)F)nc4CC3)CC2)s1.

What is the InChIKey of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?

The InChIKey is GSXOERRAOBLTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4OS/c1-18-30-17-23(35-18)15-22(34)14-20-4-2-19(3-5-20)7-11-33-12-8-21-16-31-25(6-10-26(27,28)29)32-24(21)9-13-33/h16-17,19-20H,2-15H2,1H3.

What are the key properties of 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?

1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one has a molecular weight of 508.65 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 147701405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).