3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C27H30F3N5O3S — CID 121397496

About 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397496) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 121397496
• Molecular Formula: C27H30F3N5O3S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.20
• IUPAC Name: 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OCC34CC(CO3)N(C(C)C)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C27H30F3N5O3S/c1-15(2)35-13-26(8-21(35)12-38-26)14-37-22-6-18(5-19(7-22)24-31-9-16(3)39-24)23(36)34-17(4)20-10-32-25(33-11-20)27(28,29)30/h5-7,9-11,15,17,21H,8,12-14H2,1-4H3,(H,34,36)/t17-,21?,26?/m1/s1
• InChIKey: YPUYZHJKGABFEF-XJNIYMOYSA-N
• XLogP: 5.05
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397496) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OCC34CC(CO3)N(C(C)C)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is YPUYZHJKGABFEF-XJNIYMOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3S/c1-15(2)35-13-26(8-21(35)12-38-26)14-37-22-6-18(5-19(7-22)24-31-9-16(3)39-24)23(36)34-17(4)20-10-32-25(33-11-20)27(28,29)30/h5-7,9-11,15,17,21H,8,12-14H2,1-4H3,(H,34,36)/t17-,21?,26?/m1/s1.

What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 561.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).