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

C20H32N6O2S — CID 126465436

IUPACN-[1-[7-[[4-(dimethylamino)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(N(C)C)cc1)CC2
InChIInChI=1S/C20H32N6O2S/c1-15(2)19(23-29(5,27)28)20-22-21-18-10-11-25(12-13-26(18)20)14-16-6-8-17(9-7-16)24(3)4/h6-9,15,19,23H,10-14H2,1-5H3
InChIKeySRCAATJELZFUIG-UHFFFAOYSA-N
MW420.58 g/mol
LogP1.65
Rot. Bonds7

About N-[1-[7-[[4-(dimethylamino)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-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 126465436) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[1-[7-[[4-(dimethylamino)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-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
PubChem CID126465436
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC NameN-[1-[7-[[4-(dimethylamino)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(N(C)C)cc1)CC2
InChIInChI=1S/C20H32N6O2S/c1-15(2)19(23-29(5,27)28)20-22-21-18-10-11-25(12-13-26(18)20)14-16-6-8-17(9-7-16)24(3)4/h6-9,15,19,23H,10-14H2,1-5H3
InChIKeySRCAATJELZFUIG-UHFFFAOYSA-N
XLogP1.65
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[[4-(dimethylamino)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-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (CID 126465436) is N-[1-[7-[[4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(N(C)C)cc1)CC2.
What is the InChIKey of N-[1-[7-[[4-(dimethylamino)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 SRCAATJELZFUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-15(2)19(23-29(5,27)28)20-22-21-18-10-11-25(12-13-26(18)20)14-16-6-8-17(9-7-16)24(3)4/h6-9,15,19,23H,10-14H2,1-5H3.
What are the key properties of N-[1-[7-[[4-(dimethylamino)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-(dimethylamino)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 420.58 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[[4-(dimethylamino)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 126465436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).