N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide

C26H22ClN5O2S — CID 91168340

About N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide

N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 91168340) has the molecular formula C26H22ClN5O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
• PubChem CID: 91168340
• Molecular Formula: C26H22ClN5O2S
• Molecular Weight: 504.02 g/mol
• Exact Mass: 503.12
• IUPAC Name: N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
• SMILES: Nc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C26H22ClN5O2S/c27-17-7-1-5-15(10-17)23-22(31-26(28)35-23)25(34)32-13-16-11-19(16)20(32)12-30-24(33)18-8-2-4-14-6-3-9-29-21(14)18/h1-10,16,19-20H,11-13H2,(H2,28,31)(H,30,33)/t16-,19-,20-/m1/s1
• InChIKey: JQFIBLFSOFKIMI-NSISKUIASA-N
• XLogP: 4.48
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.02
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?

The IUPAC name of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide (CID 91168340) is N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide.

What is the SMILES notation for N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?

The canonical SMILES for N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide is Nc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2cccc(Cl)c2)s1.

What is the InChIKey of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?

The InChIKey is JQFIBLFSOFKIMI-NSISKUIASA-N. The full InChI is InChI=1S/C26H22ClN5O2S/c27-17-7-1-5-15(10-17)23-22(31-26(28)35-23)25(34)32-13-16-11-19(16)20(32)12-30-24(33)18-8-2-4-14-6-3-9-29-21(14)18/h1-10,16,19-20H,11-13H2,(H2,28,31)(H,30,33)/t16-,19-,20-/m1/s1.

What are the key properties of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide?

N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 504.02 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 91168340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).