N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

C23H21ClN4O2S — CID 20921260

About N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (PubChem CID 20921260) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
• PubChem CID: 20921260
• Molecular Formula: C23H21ClN4O2S
• Molecular Weight: 452.97 g/mol
• Exact Mass: 452.11
• IUPAC Name: N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)c(Cl)c1
• InChI: InChI=1S/C23H21ClN4O2S/c1-15-4-9-19(18(24)13-15)27-21(29)14-16-5-7-17(8-6-16)26-23(30)28-11-12-31-22-20(28)3-2-10-25-22/h2-10,13H,11-12,14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: AKONZQCUAIBBDG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

The IUPAC name of N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (CID 20921260) is N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

What is the SMILES notation for N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

The canonical SMILES for N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is Cc1ccc(NC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)c(Cl)c1.

What is the InChIKey of N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

The InChIKey is AKONZQCUAIBBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-15-4-9-19(18(24)13-15)27-21(29)14-16-5-7-17(8-6-16)26-23(30)28-11-12-31-22-20(28)3-2-10-25-22/h2-10,13H,11-12,14H2,1H3,(H,26,30)(H,27,29).

What are the key properties of N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide has a molecular weight of 452.97 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is sourced from PubChem (CID 20921260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).