1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine

C13H15N3O2S — CID 105143401

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)c1cnns1
InChIInChI=1S/C13H15N3O2S/c1-14-13(12-8-15-16-19-12)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7-8,13-14H,2,5-6H2,1H3
InChIKeyGLNROTZQPDOPBZ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.01
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine (PubChem CID 105143401) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine
PubChem CID105143401
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCCCO2)c1cnns1
InChIInChI=1S/C13H15N3O2S/c1-14-13(12-8-15-16-19-12)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7-8,13-14H,2,5-6H2,1H3
InChIKeyGLNROTZQPDOPBZ-UHFFFAOYSA-N
XLogP2.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine
CID 105141112
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine
CID 105143327
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200423
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 105143391
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43482090
1-(4-fluoro-3-methylphenyl)-N-methyl-1-(thiadiazol-5-yl)methanamine
CID 105143087
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107974922
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyl-4-pyridinyl)methanamine
CID 106755205
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648818
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867
[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-1,3-thiazol-5-yl)methyl]hydrazine
CID 114031820

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine (CID 105143401) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine is CNC(c1ccc2c(c1)OCCCO2)c1cnns1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine?
The InChIKey is GLNROTZQPDOPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-14-13(12-8-15-16-19-12)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7-8,13-14H,2,5-6H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine has a molecular weight of 277.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine is sourced from PubChem (CID 105143401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).