1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

C27H32F3N5O2S — CID 58562788

About 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 58562788) has the molecular formula C27H32F3N5O2S and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
• PubChem CID: 58562788
• Molecular Formula: C27H32F3N5O2S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
• SMILES: CC(C)c1nc(NCC(=O)CC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
• InChI: InChI=1S/C27H32F3N5O2S/c1-16(2)24-33-22-4-3-18(27(28,29)30)10-21(22)25(34-24)32-11-20(36)9-17-13-35(14-17)19-5-7-26(37,8-6-19)23-12-31-15-38-23/h3-4,10,12,15-17,19,37H,5-9,11,13-14H2,1-2H3,(H,32,33,34)
• InChIKey: BTTZIQLCRXULNI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

The IUPAC name of 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (CID 58562788) is 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

What is the SMILES notation for 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

The canonical SMILES for 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is CC(C)c1nc(NCC(=O)CC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1.

What is the InChIKey of 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

The InChIKey is BTTZIQLCRXULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2S/c1-16(2)24-33-22-4-3-18(27(28,29)30)10-21(22)25(34-24)32-11-20(36)9-17-13-35(14-17)19-5-7-26(37,8-6-19)23-12-31-15-38-23/h3-4,10,12,15-17,19,37H,5-9,11,13-14H2,1-2H3,(H,32,33,34).

What are the key properties of 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one has a molecular weight of 547.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-3-[[2-propan-2-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is sourced from PubChem (CID 58562788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).