7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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

C35H30N6O4S — CID 130474983

About 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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 130474983) has the molecular formula C35H30N6O4S and a molecular weight of 630.73 g/mol. Its IUPAC name is 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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: 130474983
• Molecular Formula: C35H30N6O4S
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.20
• IUPAC Name: 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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(Oc2cccc(COc3ccccc3C#N)c2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCNC3)sc3nccc1c23
• InChI: InChI=1S/C35H30N6O4S/c1-21-16-26(45-25-9-4-6-22(17-25)20-44-29-10-3-2-7-23(29)18-36)11-12-27(21)41-28-13-15-38-34-30(28)31(40-35(41)43)32(46-34)33(42)39-24-8-5-14-37-19-24/h2-4,6-7,9-13,15-17,24,37H,5,8,14,19-20H2,1H3,(H,39,42)(H,40,43)
• InChIKey: SYRUXOYPADVYAK-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 128.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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 130474983) is 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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(Oc2cccc(COc3ccccc3C#N)c2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCNC3)sc3nccc1c23.

What is the InChIKey of 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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 SYRUXOYPADVYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O4S/c1-21-16-26(45-25-9-4-6-22(17-25)20-44-29-10-3-2-7-23(29)18-36)11-12-27(21)41-28-13-15-38-34-30(28)31(40-35(41)43)32(46-34)33(42)39-24-8-5-14-37-19-24/h2-4,6-7,9-13,15-17,24,37H,5,8,14,19-20H2,1H3,(H,39,42)(H,40,43).

What are the key properties of 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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 630.73 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-[(2-cyanophenoxy)methyl]phenoxy]-2-methylphenyl]-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 130474983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).