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

C13H14N2O2S — CID 9441746

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-14-13-15-10(8-18-13)9-3-4-11-12(7-9)17-6-2-5-16-11/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyMWAWZCKOGWVTBW-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.01
Rot. Bonds2

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 9441746) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
PubChem CID9441746
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-14-13-15-10(8-18-13)9-3-4-11-12(7-9)17-6-2-5-16-11/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyMWAWZCKOGWVTBW-UHFFFAOYSA-N
XLogP3.01
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 9421307
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420029
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3880406
4-(1,3-benzodioxol-5-yl)-N-cyclopentyl-1,3-thiazol-2-amine
CID 8961741
1-amino-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 119264941
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 61336845
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 58496045
4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827972

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine (CID 9441746) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine is CNc1nc(-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is MWAWZCKOGWVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-14-13-15-10(8-18-13)9-3-4-11-12(7-9)17-6-2-5-16-11/h3-4,7-8H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 262.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 9441746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).