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

C30H30N6O4S — CID 129220376

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

N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220376) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220376
• Molecular Formula: C30H30N6O4S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.20
• IUPAC Name: N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CN(C)CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C30H30N6O4S/c1-34(2)18-24(37)35-16-6-7-19(17-35)32-28(38)27-26-25-23(14-15-31-29(25)41-27)36(30(39)33-26)20-10-12-22(13-11-20)40-21-8-4-3-5-9-21/h3-5,8-15,19H,6-7,16-18H2,1-2H3,(H,32,38)(H,33,39)
• InChIKey: NJAGPGXUTZOGPM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220376) is N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN(C)CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1.

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

The InChIKey is NJAGPGXUTZOGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-34(2)18-24(37)35-16-6-7-19(17-35)32-28(38)27-26-25-23(14-15-31-29(25)41-27)36(30(39)33-26)20-10-12-22(13-11-20)40-21-8-4-3-5-9-21/h3-5,8-15,19H,6-7,16-18H2,1-2H3,(H,32,38)(H,33,39).

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

N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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 570.68 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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 129220376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).