N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide

C25H25FN4O4S — CID 25182830

About N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide

N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 25182830) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide
• PubChem CID: 25182830
• Molecular Formula: C25H25FN4O4S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.16
• IUPAC Name: N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)NC[C@@H]2[C@H]3C[C@H]3CN2C(=O)c2nc(N)sc2-c2cccc(F)c2)c1
• InChI: InChI=1S/C25H25FN4O4S/c1-33-17-7-14(8-18(10-17)34-2)23(31)28-11-20-19-9-15(19)12-30(20)24(32)21-22(35-25(27)29-21)13-4-3-5-16(26)6-13/h3-8,10,15,19-20H,9,11-12H2,1-2H3,(H2,27,29)(H,28,31)/t15-,19-,20+/m0/s1
• InChIKey: ZFWHDYVJZGXIKO-RYGJVYDSSA-N
• XLogP: 3.44
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide (CID 25182830) is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC[C@@H]2[C@H]3C[C@H]3CN2C(=O)c2nc(N)sc2-c2cccc(F)c2)c1.

What is the InChIKey of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide?

The InChIKey is ZFWHDYVJZGXIKO-RYGJVYDSSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-33-17-7-14(8-18(10-17)34-2)23(31)28-11-20-19-9-15(19)12-30(20)24(32)21-22(35-25(27)29-21)13-4-3-5-16(26)6-13/h3-8,10,15,19-20H,9,11-12H2,1-2H3,(H2,27,29)(H,28,31)/t15-,19-,20+/m0/s1.

What are the key properties of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide?

N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 496.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 25182830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).