N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C26H32N6O5S — CID 121406404

About N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 121406404) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 121406404
• Molecular Formula: C26H32N6O5S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.22
• IUPAC Name: N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)COC4)c1
• InChI: InChI=1S/C26H32N6O5S/c1-17-6-7-20(29-38(2,34)35)18(13-17)26(33)31-8-4-3-5-23(31)21-14-24-27-22-16-37-15-19(22)25(32(24)28-21)30-9-11-36-12-10-30/h6-7,13-14,23,29H,3-5,8-12,15-16H2,1-2H3
• InChIKey: FQZGDGBQWXRWIM-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 121406404) is N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)COC4)c1.

What is the InChIKey of N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is FQZGDGBQWXRWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-17-6-7-20(29-38(2,34)35)18(13-17)26(33)31-8-4-3-5-23(31)21-14-24-27-22-16-37-15-19(22)25(32(24)28-21)30-9-11-36-12-10-30/h6-7,13-14,23,29H,3-5,8-12,15-16H2,1-2H3.

What are the key properties of N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 540.65 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 121406404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).