N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane

C117H116N24O11S4 — CID 158404478

About N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane

N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane (PubChem CID 158404478) has the molecular formula C117H116N24O11S4 and a molecular weight of 2162.64 g/mol. Its IUPAC name is N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane.

Molecular Properties

• Compound Name: N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane
• PubChem CID: 158404478
• Molecular Formula: C117H116N24O11S4
• Molecular Weight: 2162.64 g/mol
• Exact Mass: 2160.81
• IUPAC Name: N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane
• SMILES: C.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nc2C)C1.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
• InChI: InChI=1S/C30H28N6O3S.2C29H26N6O3S.C28H32N6O2S.CH4/c1-4-18(2)35-16-8-9-20(17-35)33-28(37)27-26-25-23(14-15-31-29(25)40-27)36(30(38)34-26)22-12-13-24(32-19(22)3)39-21-10-6-5-7-11-21;2*1-3-18(2)34-15-7-8-19(17-34)32-27(36)26-25-24-22(13-14-30-28(24)39-26)35(29(37)33-25)23-12-11-21(16-31-23)38-20-9-5-4-6-10-20;1-6-18(5)33-11-7-8-19(15-33)31-26(35)25-24-23-21(9-10-29-27(23)37-25)34(28(36)32-24)22-14-30-20(12-16(2)3)13-17(22)4;/h4-7,10-15,20H,1-2,8-9,16-17H2,3H3,(H,33,37)(H,34,38);2*3-6,9-14,16,19H,1-2,7-8,15,17H2,(H,32,36)(H,33,37);6,9-10,13-14,16,19H,1,5,7-8,11-12,15H2,2-4H3,(H,31,35)(H,32,36);1H4
• InChIKey: GYMWZMIBRPOIGJ-UHFFFAOYSA-N
• XLogP: 24.90
• TPSA: 389.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.64
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane?

The IUPAC name of N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane (CID 158404478) is N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane.

What is the SMILES notation for N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane?

The canonical SMILES for N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane is C.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nc2C)C1.C=CC(=C)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1.

What is the InChIKey of N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane?

The InChIKey is GYMWZMIBRPOIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3S.2C29H26N6O3S.C28H32N6O2S.CH4/c1-4-18(2)35-16-8-9-20(17-35)33-28(37)27-26-25-23(14-15-31-29(25)40-27)36(30(38)34-26)22-12-13-24(32-19(22)3)39-21-10-6-5-7-11-21;2*1-3-18(2)34-15-7-8-19(17-34)32-27(36)26-25-24-22(13-14-30-28(24)39-26)35(29(37)33-25)23-12-11-21(16-31-23)38-20-9-5-4-6-10-20;1-6-18(5)33-11-7-8-19(15-33)31-26(35)25-24-23-21(9-10-29-27(23)37-25)34(28(36)32-24)22-14-30-20(12-16(2)3)13-17(22)4;/h4-7,10-15,20H,1-2,8-9,16-17H2,3H3,(H,33,37)(H,34,38);2*3-6,9-14,16,19H,1-2,7-8,15,17H2,(H,32,36)(H,33,37);6,9-10,13-14,16,19H,1,5,7-8,11-12,15H2,2-4H3,(H,31,35)(H,32,36);1H4.

What are the key properties of N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane?

N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane has a molecular weight of 2162.64 g/mol, XLogP of 24.90, 28 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-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-buta-1,3-dien-2-ylpiperidin-3-yl)-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;bis(N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-6-oxo-7-(5-phenoxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide);methane is sourced from PubChem (CID 158404478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).