1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide

C22H17ClF3N3O2S — CID 146579271

About 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide

1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide (PubChem CID 146579271) has the molecular formula C22H17ClF3N3O2S and a molecular weight of 479.91 g/mol. Its IUPAC name is 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide
• PubChem CID: 146579271
• Molecular Formula: C22H17ClF3N3O2S
• Molecular Weight: 479.91 g/mol
• Exact Mass: 479.07
• IUPAC Name: 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide
• SMILES: CC1Sc2ncc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(CC2C=CC=C2Cl)C1=O
• InChI: InChI=1S/C22H17ClF3N3O2S/c1-11-22(31)29(10-12-3-2-4-16(12)23)19-5-13(8-28-21(19)32-11)20(30)27-9-15-17(25)6-14(24)7-18(15)26/h2-8,11-12H,9-10H2,1H3,(H,27,30)
• InChIKey: KVWVMAGPWNZPTR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.91
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide?

The IUPAC name of 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide (CID 146579271) is 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide.

What is the SMILES notation for 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide?

The canonical SMILES for 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide is CC1Sc2ncc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(CC2C=CC=C2Cl)C1=O.

What is the InChIKey of 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide?

The InChIKey is KVWVMAGPWNZPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2S/c1-11-22(31)29(10-12-3-2-4-16(12)23)19-5-13(8-28-21(19)32-11)20(30)27-9-15-17(25)6-14(24)7-18(15)26/h2-8,11-12H,9-10H2,1H3,(H,27,30).

What are the key properties of 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide?

1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide has a molecular weight of 479.91 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorocyclopenta-2,4-dien-1-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,3-b][1,4]thiazine-7-carboxamide is sourced from PubChem (CID 146579271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).