N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine

C16H25N5OS — CID 97381522

IUPACN,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine
SMILESCN(C)CCOCc1nnc2n1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H25N5OS/c1-19(2)8-9-22-12-16-18-17-15-3-5-20(6-7-21(15)16)11-14-4-10-23-13-14/h4,10,13H,3,5-9,11-12H2,1-2H3
InChIKeyZHDFBSMYGKMQJE-UHFFFAOYSA-N
MW335.48 g/mol
LogP1.48
Rot. Bonds7

About N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine

N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine (PubChem CID 97381522) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine
PubChem CID97381522
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC NameN,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine
SMILESCN(C)CCOCc1nnc2n1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H25N5OS/c1-19(2)8-9-22-12-16-18-17-15-3-5-20(6-7-21(15)16)11-14-4-10-23-13-14/h4,10,13H,3,5-9,11-12H2,1-2H3
InChIKeyZHDFBSMYGKMQJE-UHFFFAOYSA-N
XLogP1.48
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine with MolForge

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Related Compounds

2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746013
3-(methoxymethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97405234
N,N-dimethyl-2-[[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746010
N,N-dimethyl-2-[7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]acetamide
CID 134690321
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 42321021
3-(thiophen-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166318370
12-(thiophen-3-ylmethyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92578389
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
N,N-dimethyl-2-[[7-(6-methylpyridazin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methoxy]ethanamine;2,2,2-trifluoroacetic acid
CID 155841806
N,N-dimethyl-2-[[4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]ethanamine
CID 131650231
2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol
CID 2842990
3,5-dimethyl-N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide
CID 42275168

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine (CID 97381522) is N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine is CN(C)CCOCc1nnc2n1CCN(Cc1ccsc1)CC2.
What is the InChIKey of N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine?
The InChIKey is ZHDFBSMYGKMQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-19(2)8-9-22-12-16-18-17-15-3-5-20(6-7-21(15)16)11-14-4-10-23-13-14/h4,10,13H,3,5-9,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine?
N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine has a molecular weight of 335.48 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine is sourced from PubChem (CID 97381522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).