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

C25H33N5O3S — CID 26356182

About N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (PubChem CID 26356182) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
• PubChem CID: 26356182
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
• SMILES: CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2
• InChI: InChI=1S/C25H33N5O3S/c1-19(2)24(28-34(3,31)32)25-27-26-23-13-14-29(15-16-30(23)25)17-20-9-11-22(12-10-20)33-18-21-7-5-4-6-8-21/h4-12,19,24,28H,13-18H2,1-3H3/t24-/m1/s1
• InChIKey: BSVOQAHSVMMOHJ-XMMPIXPASA-N
• XLogP: 3.16
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (CID 26356182) is N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2.

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

The InChIKey is BSVOQAHSVMMOHJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-19(2)24(28-34(3,31)32)25-27-26-23-13-14-29(15-16-30(23)25)17-20-9-11-22(12-10-20)33-18-21-7-5-4-6-8-21/h4-12,19,24,28H,13-18H2,1-3H3/t24-/m1/s1.

What are the key properties of N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)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 483.64 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)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 26356182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).