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

C23H33N5O3S — CID 45167143

IUPACN-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2
InChIInChI=1S/C23H33N5O3S/c1-17(2)21(26-32(5,30)31)22-25-24-20-11-13-27(14-15-28(20)22)16-19-8-6-18(7-9-19)10-12-23(3,4)29/h6-9,17,21,26,29H,11,13-16H2,1-5H3
InChIKeyJAJXYEZHBZDBQI-UHFFFAOYSA-N
MW459.62 g/mol
LogP1.71
Rot. Bonds6

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

N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 45167143) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
PubChem CID45167143
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC NameN-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2
InChIInChI=1S/C23H33N5O3S/c1-17(2)21(26-32(5,30)31)22-25-24-20-11-13-27(14-15-28(20)22)16-19-8-6-18(7-9-19)10-12-23(3,4)29/h6-9,17,21,26,29H,11,13-16H2,1-5H3
InChIKeyJAJXYEZHBZDBQI-UHFFFAOYSA-N
XLogP1.71
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]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-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (CID 45167143) is N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]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-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]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-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is CC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2.
What is the InChIKey of N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The InChIKey is JAJXYEZHBZDBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-17(2)21(26-32(5,30)31)22-25-24-20-11-13-27(14-15-28(20)22)16-19-8-6-18(7-9-19)10-12-23(3,4)29/h6-9,17,21,26,29H,11,13-16H2,1-5H3.
What are the key properties of N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]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 459.62 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]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 45167143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).