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

C13H15N3O2S — CID 133425112

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H15N3O2S/c1-2-12-15-13(19-16-12)14-9-4-5-10-11(8-9)18-7-3-6-17-10/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,16)
InChIKeyKCBNJIHNDBDTTG-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.01
Rot. Bonds3

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 133425112) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID133425112
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H15N3O2S/c1-2-12-15-13(19-16-12)14-9-4-5-10-11(8-9)18-7-3-6-17-10/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,16)
InChIKeyKCBNJIHNDBDTTG-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277527
3-ethyl-N-(1-methyl-2,3-dihydroindol-6-yl)-1,2,4-thiadiazol-5-amine
CID 133435563
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133369931
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647555
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80748841
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
4-[4-(diethylamino)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
CID 58910493
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65271428
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164830
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
CID 43143014

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine (CID 133425112) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is KCBNJIHNDBDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-12-15-13(19-16-12)14-9-4-5-10-11(8-9)18-7-3-6-17-10/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,16).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 277.35 g/mol, XLogP of 3.01, 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-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133425112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).