N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide

C45H53N15O6 — CID 162143467

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide (PubChem CID 162143467) has the molecular formula C45H53N15O6 and a molecular weight of 900.02 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide
• PubChem CID: 162143467
• Molecular Formula: C45H53N15O6
• Molecular Weight: 900.02 g/mol
• Exact Mass: 899.43
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide
• SMILES: Cc1nc(C2CCCCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1nc(C2CCCCN2C(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2cncn2)n1
• InChI: InChI=1S/C23H27N7O3.C22H26N8O3/c1-16-26-21(28-22(27-16)29-12-10-24-14-29)18-5-3-2-4-11-30(18)23(31)25-9-8-17-6-7-19-20(13-17)33-15-32-19;1-15-26-20(28-21(27-15)30-14-23-13-25-30)17-4-2-3-9-29(17)22(31)24-8-7-16-5-6-18-19(12-16)33-11-10-32-18/h6-7,10,12-14,18H,2-5,8-9,11,15H2,1H3,(H,25,31);5-6,12-14,17H,2-4,7-11H2,1H3,(H,24,31)
• InChIKey: ZKFVYADILHFKCX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 227.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.02
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide (CID 162143467) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide is Cc1nc(C2CCCCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1nc(C2CCCCN2C(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2cncn2)n1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide?

The InChIKey is ZKFVYADILHFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3.C22H26N8O3/c1-16-26-21(28-22(27-16)29-12-10-24-14-29)18-5-3-2-4-11-30(18)23(31)25-9-8-17-6-7-19-20(13-17)33-15-32-19;1-15-26-20(28-21(27-15)30-14-23-13-25-30)17-4-2-3-9-29(17)22(31)24-8-7-16-5-6-18-19(12-16)33-11-10-32-18/h6-7,10,12-14,18H,2-5,8-9,11,15H2,1H3,(H,25,31);5-6,12-14,17H,2-4,7-11H2,1H3,(H,24,31).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide has a molecular weight of 900.02 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 162143467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).