N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide

C22H35N5O2 — CID 42440465

About N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide

N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide (PubChem CID 42440465) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
• PubChem CID: 42440465
• Molecular Formula: C22H35N5O2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.28
• IUPAC Name: N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
• SMILES: CCC(CC)CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccco3)n2CC1
• InChI: InChI=1S/C22H35N5O2/c1-5-17(6-2)15-26-10-9-20-24-25-21(27(20)12-11-26)18(14-16(3)4)23-22(28)19-8-7-13-29-19/h7-8,13,16-18H,5-6,9-12,14-15H2,1-4H3,(H,23,28)/t18-/m1/s1
• InChIKey: QTUIYUGOEDPHQE-GOSISDBHSA-N
• XLogP: 3.68
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide (CID 42440465) is N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide?

The canonical SMILES for N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide is CCC(CC)CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccco3)n2CC1.

What is the InChIKey of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide?

The InChIKey is QTUIYUGOEDPHQE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-5-17(6-2)15-26-10-9-20-24-25-21(27(20)12-11-26)18(14-16(3)4)23-22(28)19-8-7-13-29-19/h7-8,13,16-18H,5-6,9-12,14-15H2,1-4H3,(H,23,28)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide?

N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide has a molecular weight of 401.56 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide is sourced from PubChem (CID 42440465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).