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

C27H25N5O2S — CID 159444158

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

2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide (PubChem CID 159444158) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
• PubChem CID: 159444158
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: 2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
• SMILES: Cc1cccc(-c2sc(N)nc2C(=O)N2[C@H](Cc3ccc4cccc(C(N)=O)c4n3)C[C@@H]3C[C@@H]32)c1
• InChI: InChI=1S/C27H25N5O2S/c1-14-4-2-6-16(10-14)24-23(31-27(29)35-24)26(34)32-19(11-17-12-21(17)32)13-18-9-8-15-5-3-7-20(25(28)33)22(15)30-18/h2-10,17,19,21H,11-13H2,1H3,(H2,28,33)(H2,29,31)/t17-,19+,21+/m1/s1
• InChIKey: LSOATWXDIUUFNP-LMNJBCLMSA-N
• XLogP: 4.19
• TPSA: 115.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide (CID 159444158) is 2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide.

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

The canonical SMILES for 2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide is Cc1cccc(-c2sc(N)nc2C(=O)N2[C@H](Cc3ccc4cccc(C(N)=O)c4n3)C[C@@H]3C[C@@H]32)c1.

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

The InChIKey is LSOATWXDIUUFNP-LMNJBCLMSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-14-4-2-6-16(10-14)24-23(31-27(29)35-24)26(34)32-19(11-17-12-21(17)32)13-18-9-8-15-5-3-7-20(25(28)33)22(15)30-18/h2-10,17,19,21H,11-13H2,1H3,(H2,28,33)(H2,29,31)/t17-,19+,21+/m1/s1.

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

2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide has a molecular weight of 483.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 159444158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).