7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H25F2N5O3S — CID 130475252

About 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475252) has the molecular formula C28H25F2N5O3S and a molecular weight of 549.60 g/mol. Its IUPAC name is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475252
• Molecular Formula: C28H25F2N5O3S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.16
• IUPAC Name: 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2c(F)cccc2F)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C)C3)sc3nccc1c23
• InChI: InChI=1S/C28H25F2N5O3S/c1-15-13-17(38-24-18(29)6-3-7-19(24)30)8-9-20(15)35-21-10-11-31-27-22(21)23(33-28(35)37)25(39-27)26(36)32-16-5-4-12-34(2)14-16/h3,6-11,13,16H,4-5,12,14H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: ZGCDDFYYEIDPEX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475252) is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2c(F)cccc2F)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C)C3)sc3nccc1c23.

What is the InChIKey of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is ZGCDDFYYEIDPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3S/c1-15-13-17(38-24-18(29)6-3-7-19(24)30)8-9-20(15)35-21-10-11-31-27-22(21)23(33-28(35)37)25(39-27)26(36)32-16-5-4-12-34(2)14-16/h3,6-11,13,16H,4-5,12,14H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130475252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).