7-[4-(2-ethoxyphenoxy)-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

C30H31N5O4S — CID 130475101

About 7-[4-(2-ethoxyphenoxy)-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-ethoxyphenoxy)-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 130475101) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 7-[4-(2-ethoxyphenoxy)-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-ethoxyphenoxy)-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: 130475101
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: 7-[4-(2-ethoxyphenoxy)-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: CCOc1ccccc1Oc1ccc(N2C(=O)Nc3c(C(=O)NC4CCCN(C)C4)sc4nccc2c34)c(C)c1
• InChI: InChI=1S/C30H31N5O4S/c1-4-38-23-9-5-6-10-24(23)39-20-11-12-21(18(2)16-20)35-22-13-14-31-29-25(22)26(33-30(35)37)27(40-29)28(36)32-19-8-7-15-34(3)17-19/h5-6,9-14,16,19H,4,7-8,15,17H2,1-3H3,(H,32,36)(H,33,37)
• InChIKey: JDYCGXKTVFLMBM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-ethoxyphenoxy)-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-ethoxyphenoxy)-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 130475101) is 7-[4-(2-ethoxyphenoxy)-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-ethoxyphenoxy)-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-ethoxyphenoxy)-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 CCOc1ccccc1Oc1ccc(N2C(=O)Nc3c(C(=O)NC4CCCN(C)C4)sc4nccc2c34)c(C)c1.

What is the InChIKey of 7-[4-(2-ethoxyphenoxy)-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 JDYCGXKTVFLMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-4-38-23-9-5-6-10-24(23)39-20-11-12-21(18(2)16-20)35-22-13-14-31-29-25(22)26(33-30(35)37)27(40-29)28(36)32-19-8-7-15-34(3)17-19/h5-6,9-14,16,19H,4,7-8,15,17H2,1-3H3,(H,32,36)(H,33,37).

What are the key properties of 7-[4-(2-ethoxyphenoxy)-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-ethoxyphenoxy)-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 557.68 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-ethoxyphenoxy)-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 130475101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).