N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen

C17H28N6O4S — CID 142406652

IUPACN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen
SMILESCOc1cc2nc(NCCCCNS(C)(=O)=O)c3nnc(C)n3c2cc1OC.[H][H].[H][H]
InChIInChI=1S/C17H24N6O4S.2H2/c1-11-21-22-17-16(18-7-5-6-8-19-28(4,24)25)20-12-9-14(26-2)15(27-3)10-13(12)23(11)17;;/h9-10,19H,5-8H2,1-4H3,(H,18,20);2*1H
InChIKeyNTHZFQORMJYPCI-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.84
Rot. Bonds9

About N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen

N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen (PubChem CID 142406652) has the molecular formula C17H28N6O4S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen
PubChem CID142406652
Molecular FormulaC17H28N6O4S
Molecular Weight412.52 g/mol
Exact Mass412.19
IUPAC NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen
SMILESCOc1cc2nc(NCCCCNS(C)(=O)=O)c3nnc(C)n3c2cc1OC.[H][H].[H][H]
InChIInChI=1S/C17H24N6O4S.2H2/c1-11-21-22-17-16(18-7-5-6-8-19-28(4,24)25)20-12-9-14(26-2)15(27-3)10-13(12)23(11)17;;/h9-10,19H,5-8H2,1-4H3,(H,18,20);2*1H
InChIKeyNTHZFQORMJYPCI-UHFFFAOYSA-N
XLogP1.84
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide
CID 135276126
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
CID 142745927
propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 142746057
1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one
CID 158779025
tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 135276476
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 142746015
4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
CID 146314846
2-chloro-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-3-carboxamide
CID 146342055
N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 142746152
(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane
CID 158111135
N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide
CID 146342092
N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide
CID 142745921

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen?
The IUPAC name of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen (CID 142406652) is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen.
What is the SMILES notation for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen?
The canonical SMILES for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen is COc1cc2nc(NCCCCNS(C)(=O)=O)c3nnc(C)n3c2cc1OC.[H][H].[H][H].
What is the InChIKey of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen?
The InChIKey is NTHZFQORMJYPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S.2H2/c1-11-21-22-17-16(18-7-5-6-8-19-28(4,24)25)20-12-9-14(26-2)15(27-3)10-13(12)23(11)17;;/h9-10,19H,5-8H2,1-4H3,(H,18,20);2*1H.
What are the key properties of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen?
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen has a molecular weight of 412.52 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen is sourced from PubChem (CID 142406652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).