N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine

C12H13N3O2S — CID 107234461

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
SMILESc1cc(CNc2cnns2)c2c(c1)OCCCO2
InChIInChI=1S/C12H13N3O2S/c1-3-9(7-13-11-8-14-15-18-11)12-10(4-1)16-5-2-6-17-12/h1,3-4,8,13H,2,5-7H2
InChIKeySKJQRLFVDBJSJK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.31
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine (PubChem CID 107234461) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
PubChem CID107234461
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
SMILESc1cc(CNc2cnns2)c2c(c1)OCCCO2
InChIInChI=1S/C12H13N3O2S/c1-3-9(7-13-11-8-14-15-18-11)12-10(4-1)16-5-2-6-17-12/h1,3-4,8,13H,2,5-7H2
InChIKeySKJQRLFVDBJSJK-UHFFFAOYSA-N
XLogP2.31
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)thiadiazol-5-amine
CID 107234328
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thiadiazol-5-amine
CID 107234323
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
CID 115733325
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 133385513
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
N-[(2-pyrrolidin-1-ylphenyl)methyl]thiadiazol-5-amine
CID 107649170
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 133385479
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
CID 103701576
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine (CID 107234461) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine is c1cc(CNc2cnns2)c2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine?
The InChIKey is SKJQRLFVDBJSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-9(7-13-11-8-14-15-18-11)12-10(4-1)16-5-2-6-17-12/h1,3-4,8,13H,2,5-7H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine has a molecular weight of 263.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine is sourced from PubChem (CID 107234461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).