N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

C19H29N5O4S — CID 42451719

About N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 42451719) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
• PubChem CID: 42451719
• Molecular Formula: C19H29N5O4S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.19
• IUPAC Name: N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
• SMILES: COc1ccc(O)c(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1
• InChI: InChI=1S/C19H29N5O4S/c1-13(2)18(22-29(4,26)27)19-21-20-17-7-8-23(9-10-24(17)19)12-14-11-15(28-3)5-6-16(14)25/h5-6,11,13,18,22,25H,7-10,12H2,1-4H3/t18-/m0/s1
• InChIKey: YANZOOFLZTZIAJ-SFHVURJKSA-N
• XLogP: 1.30
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (CID 42451719) is N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

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

The canonical SMILES for N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is COc1ccc(O)c(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1.

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

The InChIKey is YANZOOFLZTZIAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-13(2)18(22-29(4,26)27)19-21-20-17-7-8-23(9-10-24(17)19)12-14-11-15(28-3)5-6-16(14)25/h5-6,11,13,18,22,25H,7-10,12H2,1-4H3/t18-/m0/s1.

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

N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 42451719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).