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

C27H25N5O3S — CID 130475105

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

7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475105) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-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-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475105
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: 7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)ccc1Oc1ccccc1
• InChI: InChI=1S/C27H25N5O3S/c1-16-14-18(9-10-21(16)35-19-7-3-2-4-8-19)32-20-11-13-29-26-22(20)23(31-27(32)34)24(36-26)25(33)30-17-6-5-12-28-15-17/h2-4,7-11,13-14,17,28H,5-6,12,15H2,1H3,(H,30,33)(H,31,34)
• InChIKey: FCYZGMVPGCDBFS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-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-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475105) is 7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-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-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-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-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)ccc1Oc1ccccc1.

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

The InChIKey is FCYZGMVPGCDBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-16-14-18(9-10-21(16)35-19-7-3-2-4-8-19)32-20-11-13-29-26-22(20)23(31-27(32)34)24(36-26)25(33)30-17-6-5-12-28-15-17/h2-4,7-11,13-14,17,28H,5-6,12,15H2,1H3,(H,30,33)(H,31,34).

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

7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-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 499.60 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-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 130475105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).