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

C25H24N4O2S — CID 91588527

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

[2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 91588527) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is [2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
• PubChem CID: 91588527
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: [2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
• SMILES: Cc1nc(C(=O)N2CC3CC3C2[C@H](C)Nc2nc3ccccc3o2)c(-c2ccccc2)s1
• InChI: InChI=1S/C25H24N4O2S/c1-14(26-25-28-19-10-6-7-11-20(19)31-25)22-18-12-17(18)13-29(22)24(30)21-23(32-15(2)27-21)16-8-4-3-5-9-16/h3-11,14,17-18,22H,12-13H2,1-2H3,(H,26,28)/t14-,17?,18?,22?/m0/s1
• InChIKey: YQBUOFDNKFYIDW-NPPWSWLUSA-N
• XLogP: 5.22
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 91588527) is [2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

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

The canonical SMILES for [2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC3CC3C2[C@H](C)Nc2nc3ccccc3o2)c(-c2ccccc2)s1.

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

The InChIKey is YQBUOFDNKFYIDW-NPPWSWLUSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-14(26-25-28-19-10-6-7-11-20(19)31-25)22-18-12-17(18)13-29(22)24(30)21-23(32-15(2)27-21)16-8-4-3-5-9-16/h3-11,14,17-18,22H,12-13H2,1-2H3,(H,26,28)/t14-,17?,18?,22?/m0/s1.

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

[2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 444.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-(1,3-benzoxazol-2-ylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 91588527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).