N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide

C32H46N6OS — CID 42800245

About N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide (PubChem CID 42800245) has the molecular formula C32H46N6OS and a molecular weight of 562.83 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
• PubChem CID: 42800245
• Molecular Formula: C32H46N6OS
• Molecular Weight: 562.83 g/mol
• Exact Mass: 562.35
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
• SMILES: CCN1CCc2c(sc3nc(CC(C)C)nc(N4CCN(C(=O)Nc5c(C(C)C)cccc5C(C)C)CC4)c23)C1
• InChI: InChI=1S/C32H46N6OS/c1-8-36-13-12-25-26(19-36)40-31-28(25)30(33-27(34-31)18-20(2)3)37-14-16-38(17-15-37)32(39)35-29-23(21(4)5)10-9-11-24(29)22(6)7/h9-11,20-22H,8,12-19H2,1-7H3,(H,35,39)
• InChIKey: SHDPMQNPTXNGHG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.83
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide (CID 42800245) is N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide is CCN1CCc2c(sc3nc(CC(C)C)nc(N4CCN(C(=O)Nc5c(C(C)C)cccc5C(C)C)CC4)c23)C1.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

The InChIKey is SHDPMQNPTXNGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6OS/c1-8-36-13-12-25-26(19-36)40-31-28(25)30(33-27(34-31)18-20(2)3)37-14-16-38(17-15-37)32(39)35-29-23(21(4)5)10-9-11-24(29)22(6)7/h9-11,20-22H,8,12-19H2,1-7H3,(H,35,39).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide has a molecular weight of 562.83 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42800245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).