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

C27H25N7O4S — CID 129223042

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

N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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 129223042) has the molecular formula C27H25N7O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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: N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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: 129223042
• Molecular Formula: C27H25N7O4S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3cccnn3)cc2C)C1
• InChI: InChI=1S/C27H25N7O4S/c1-15-13-18(38-21-6-3-10-29-32-21)7-8-19(15)34-20-9-11-28-26-22(20)23(31-27(34)37)24(39-26)25(36)30-17-5-4-12-33(14-17)16(2)35/h3,6-11,13,17H,4-5,12,14H2,1-2H3,(H,30,36)(H,31,37)/t17-/m1/s1
• InChIKey: GOHGOSRYKOLCCZ-QGZVFWFLSA-N
• XLogP: 4.61
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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 N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223042) is N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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 N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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 N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3cccnn3)cc2C)C1.

What is the InChIKey of N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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 GOHGOSRYKOLCCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25N7O4S/c1-15-13-18(38-21-6-3-10-29-32-21)7-8-19(15)34-20-9-11-28-26-22(20)23(31-27(34)37)24(39-26)25(36)30-17-5-4-12-33(14-17)16(2)35/h3,6-11,13,17H,4-5,12,14H2,1-2H3,(H,30,36)(H,31,37)/t17-/m1/s1.

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

N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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 543.61 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-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 129223042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).