N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine

C16H11N5O2S — CID 71454863

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESc1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIInChI=1S/C16H11N5O2S/c1-2-10-11(23-6-5-22-10)7-9(1)21-15-14-12(19-8-20-15)13-16(24-14)18-4-3-17-13/h1-4,7-8H,5-6H2,(H,19,20,21)
InChIKeyVURRSIZKPBCUTB-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.15
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine (PubChem CID 71454863) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
PubChem CID71454863
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESc1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIInChI=1S/C16H11N5O2S/c1-2-10-11(23-6-5-22-10)7-9(1)21-15-14-12(19-8-20-15)13-16(24-14)18-4-3-17-13/h1-4,7-8H,5-6H2,(H,19,20,21)
InChIKeyVURRSIZKPBCUTB-UHFFFAOYSA-N
XLogP3.15
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 665619
2-[3-(1H-benzimidazol-2-yl)pyridin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1432458
2-[5-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1432747
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2099941
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 4447336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 7066953
2-(5-chlorothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridin-3-amine
CID 7338023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 15993376
N-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 71460339
7-pyrrolidin-1-yl-N-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 127044518
4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 145975616
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 7299210

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine (CID 71454863) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine is c1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The InChIKey is VURRSIZKPBCUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c1-2-10-11(23-6-5-22-10)7-9(1)21-15-14-12(19-8-20-15)13-16(24-14)18-4-3-17-13/h1-4,7-8H,5-6H2,(H,19,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine has a molecular weight of 337.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine is sourced from PubChem (CID 71454863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).