[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone

C25H21F3N4O3S — CID 59369877

About [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone

[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 59369877) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 59369877
• Molecular Formula: C25H21F3N4O3S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.13
• IUPAC Name: [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2nc3ccccc3o2)c(-c2cccc(OC(F)(F)F)c2)s1
• InChI: InChI=1S/C25H21F3N4O3S/c1-13-30-21(22(36-13)14-5-4-6-16(9-14)35-25(26,27)28)23(33)32-12-15-10-17(15)19(32)11-29-24-31-18-7-2-3-8-20(18)34-24/h2-9,15,17,19H,10-12H2,1H3,(H,29,31)/t15-,17-,19-/m1/s1
• InChIKey: DKZYJTGJVJMIRY-SZVBFZGTSA-N
• XLogP: 5.73
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone (CID 59369877) is [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2nc3ccccc3o2)c(-c2cccc(OC(F)(F)F)c2)s1.

What is the InChIKey of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is DKZYJTGJVJMIRY-SZVBFZGTSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-13-30-21(22(36-13)14-5-4-6-16(9-14)35-25(26,27)28)23(33)32-12-15-10-17(15)19(32)11-29-24-31-18-7-2-3-8-20(18)34-24/h2-9,15,17,19H,10-12H2,1H3,(H,29,31)/t15-,17-,19-/m1/s1.

What are the key properties of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone?

[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 514.53 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 59369877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).