1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide

C22H27N5O4S — CID 84563441

About 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide

1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide (PubChem CID 84563441) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide
• PubChem CID: 84563441
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide
• SMILES: Cc1nc(NC(=O)CN2CCCC(C(=O)Nc3ccc4c(c3)N(C)C(=O)CO4)C2)sc1C
• InChI: InChI=1S/C22H27N5O4S/c1-13-14(2)32-22(23-13)25-19(28)11-27-8-4-5-15(10-27)21(30)24-16-6-7-18-17(9-16)26(3)20(29)12-31-18/h6-7,9,15H,4-5,8,10-12H2,1-3H3,(H,24,30)(H,23,25,28)
• InChIKey: VCHAQUMBNYGLMF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?

The IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide (CID 84563441) is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?

The canonical SMILES for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide is Cc1nc(NC(=O)CN2CCCC(C(=O)Nc3ccc4c(c3)N(C)C(=O)CO4)C2)sc1C.

What is the InChIKey of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?

The InChIKey is VCHAQUMBNYGLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-13-14(2)32-22(23-13)25-19(28)11-27-8-4-5-15(10-27)21(30)24-16-6-7-18-17(9-16)26(3)20(29)12-31-18/h6-7,9,15H,4-5,8,10-12H2,1-3H3,(H,24,30)(H,23,25,28).

What are the key properties of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?

1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 84563441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).