N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide

C25H24N4O4S — CID 67018188

About N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide

N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide (PubChem CID 67018188) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
• PubChem CID: 67018188
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
• SMILES: Cc1cccc(-c2sc(C)nc2C(=O)N2CC[C@@H]2CNC(=O)c2cccc3c2NC(=O)CO3)c1
• InChI: InChI=1S/C25H24N4O4S/c1-14-5-3-6-16(11-14)23-22(27-15(2)34-23)25(32)29-10-9-17(29)12-26-24(31)18-7-4-8-19-21(18)28-20(30)13-33-19/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,26,31)(H,28,30)/t17-/m1/s1
• InChIKey: NAQJKDWFLHQOFQ-QGZVFWFLSA-N
• XLogP: 3.40
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide?

The IUPAC name of N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide (CID 67018188) is N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide.

What is the SMILES notation for N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide?

The canonical SMILES for N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2CC[C@@H]2CNC(=O)c2cccc3c2NC(=O)CO3)c1.

What is the InChIKey of N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide?

The InChIKey is NAQJKDWFLHQOFQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-14-5-3-6-16(11-14)23-22(27-15(2)34-23)25(32)29-10-9-17(29)12-26-24(31)18-7-4-8-19-21(18)28-20(30)13-33-19/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,26,31)(H,28,30)/t17-/m1/s1.

What are the key properties of N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide?

N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 67018188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).