N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

C21H33N5O5S — CID 42481624

About N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (PubChem CID 42481624) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
• PubChem CID: 42481624
• Molecular Formula: C21H33N5O5S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.22
• IUPAC Name: N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
• SMILES: COc1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1OC
• InChI: InChI=1S/C21H33N5O5S/c1-14(2)18(24-32(6,27)28)21-23-22-17-9-10-25(11-12-26(17)21)13-15-7-8-16(29-3)20(31-5)19(15)30-4/h7-8,14,18,24H,9-13H2,1-6H3/t18-/m1/s1
• InChIKey: AGEBXNPTHWWASA-GOSISDBHSA-N
• XLogP: 1.61
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?

The IUPAC name of N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (CID 42481624) is N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.

What is the SMILES notation for N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?

The canonical SMILES for N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is COc1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1OC.

What is the InChIKey of N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?

The InChIKey is AGEBXNPTHWWASA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-14(2)18(24-32(6,27)28)21-23-22-17-9-10-25(11-12-26(17)21)13-15-7-8-16(29-3)20(31-5)19(15)30-4/h7-8,14,18,24H,9-13H2,1-6H3/t18-/m1/s1.

What are the key properties of N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?

N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is sourced from PubChem (CID 42481624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).