4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide

C28H30N4O3S — CID 91385022

About 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide

4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide (PubChem CID 91385022) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide
• PubChem CID: 91385022
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide
• SMILES: Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2N(C)CCO3)c1
• InChI: InChI=1S/C28H30N4O3S/c1-16-6-4-7-18(12-16)26-24(30-17(2)36-26)28(34)32-15-19-13-21(19)22(32)14-29-27(33)20-8-5-9-23-25(20)31(3)10-11-35-23/h4-9,12,19,21-22H,10-11,13-15H2,1-3H3,(H,29,33)/t19-,21-,22-/m1/s1
• InChIKey: KHWRGCXHLJOXQY-CEMLEFRQSA-N
• XLogP: 4.15
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide (CID 91385022) is 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide.

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

The canonical SMILES for 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2N(C)CCO3)c1.

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

The InChIKey is KHWRGCXHLJOXQY-CEMLEFRQSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-16-6-4-7-18(12-16)26-24(30-17(2)36-26)28(34)32-15-19-13-21(19)22(32)14-29-27(33)20-8-5-9-23-25(20)31(3)10-11-35-23/h4-9,12,19,21-22H,10-11,13-15H2,1-3H3,(H,29,33)/t19-,21-,22-/m1/s1.

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

4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 91385022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).