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

C16H14N2O2S — CID 28832815

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc4c(c3)OCCCO4)nc2c1
InChIInChI=1S/C16H14N2O2S/c1-2-5-15-12(4-1)18-16(21-15)17-11-6-7-13-14(10-11)20-9-3-8-19-13/h1-2,4-7,10H,3,8-9H2,(H,17,18)
InChIKeyOAVWOGRWZVMMKV-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.20
Rot. Bonds2

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine (PubChem CID 28832815) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
PubChem CID28832815
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc4c(c3)OCCCO4)nc2c1
InChIInChI=1S/C16H14N2O2S/c1-2-5-15-12(4-1)18-16(21-15)17-11-6-7-13-14(10-11)20-9-3-8-19-13/h1-2,4-7,10H,3,8-9H2,(H,17,18)
InChIKeyOAVWOGRWZVMMKV-UHFFFAOYSA-N
XLogP4.20
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
N-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306395
N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 35993606
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 40650984
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133425112
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
4-(1,3-benzothiazol-2-ylamino)-2-fluorophenol;hydrochloride
CID 142733952
6-(1,3-benzothiazol-2-ylamino)chromen-2-one
CID 25023615
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine (CID 28832815) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine is c1ccc2sc(Nc3ccc4c(c3)OCCCO4)nc2c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine?
The InChIKey is OAVWOGRWZVMMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-5-15-12(4-1)18-16(21-15)17-11-6-7-13-14(10-11)20-9-3-8-19-13/h1-2,4-7,10H,3,8-9H2,(H,17,18).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine has a molecular weight of 298.37 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 28832815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).