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

C30H26N6O4S — CID 129220188

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

N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 129220188) has the molecular formula C30H26N6O4S and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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: 129220188
• Molecular Formula: C30H26N6O4S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.17
• IUPAC Name: N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)CC#N)C3)sc3nccc1c23
• InChI: InChI=1S/C30H26N6O4S/c1-18-16-21(40-20-7-3-2-4-8-20)9-10-22(18)36-23-12-14-32-29-25(23)26(34-30(36)39)27(41-29)28(38)33-19-6-5-15-35(17-19)24(37)11-13-31/h2-4,7-10,12,14,16,19H,5-6,11,15,17H2,1H3,(H,33,38)(H,34,39)
• InChIKey: ANOKTAIPHYUFBF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220188) is N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)CC#N)C3)sc3nccc1c23.

What is the InChIKey of N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 ANOKTAIPHYUFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4S/c1-18-16-21(40-20-7-3-2-4-8-20)9-10-22(18)36-23-12-14-32-29-25(23)26(34-30(36)39)27(41-29)28(38)33-19-6-5-15-35(17-19)24(37)11-13-31/h2-4,7-10,12,14,16,19H,5-6,11,15,17H2,1H3,(H,33,38)(H,34,39).

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

N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 566.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 129220188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).