N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C22H18F2N4O2S2 — CID 29447903

About N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 29447903) has the molecular formula C22H18F2N4O2S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 29447903
• Molecular Formula: C22H18F2N4O2S2
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.08
• IUPAC Name: N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C22H18F2N4O2S2/c1-11-17-20(26-16-5-3-2-4-8-28(16)21(17)30)32-18(11)19(29)27-22-25-15(10-31-22)13-9-12(23)6-7-14(13)24/h6-7,9-10H,2-5,8H2,1H3,(H,25,27,29)
• InChIKey: OWGOXMOVWCFSGV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 29447903) is N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is OWGOXMOVWCFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S2/c1-11-17-20(26-16-5-3-2-4-8-28(16)21(17)30)32-18(11)19(29)27-22-25-15(10-31-22)13-9-12(23)6-7-14(13)24/h6-7,9-10H,2-5,8H2,1H3,(H,25,27,29).

What are the key properties of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 29447903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).