4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine

C12H13N3O2S — CID 82342225

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
SMILESNc1nc(-c2ccc3c(c2)OCCCO3)c(N)s1
InChIInChI=1S/C12H13N3O2S/c13-11-10(15-12(14)18-11)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6H,1,4-5,13H2,(H2,14,15)
InChIKeyYXFDSKGCTKGDLJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.14
Rot. Bonds1

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine (PubChem CID 82342225) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
PubChem CID82342225
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
SMILESNc1nc(-c2ccc3c(c2)OCCCO3)c(N)s1
InChIInChI=1S/C12H13N3O2S/c13-11-10(15-12(14)18-11)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6H,1,4-5,13H2,(H2,14,15)
InChIKeyYXFDSKGCTKGDLJ-UHFFFAOYSA-N
XLogP2.14
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
CID 122372421
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
CID 82366230
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 82355851
4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-2,5-diamine
CID 82485977
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82135440
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
4-(4-phenylphenyl)-1,3-thiazole-2,5-diamine
CID 82342174
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82342189
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine (CID 82342225) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine is Nc1nc(-c2ccc3c(c2)OCCCO3)c(N)s1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine?
The InChIKey is YXFDSKGCTKGDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-11-10(15-12(14)18-11)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6H,1,4-5,13H2,(H2,14,15).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine has a molecular weight of 263.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine is sourced from PubChem (CID 82342225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).