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

C16H10N4O2S — CID 71460339

IUPACN-(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
SMILESc1cnc2sc3c(Nc4ccc5c(c4)OCO5)ncnc3c2c1
InChIInChI=1S/C16H10N4O2S/c1-2-10-13-14(23-16(10)17-5-1)15(19-7-18-13)20-9-3-4-11-12(6-9)22-8-21-11/h1-7H,8H2,(H,18,19,20)
InChIKeyLVNZBXCFXHFTQC-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.71
Rot. Bonds2

About 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

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 (PubChem CID 71460339) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID71460339
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC NameN-(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
SMILESc1cnc2sc3c(Nc4ccc5c(c4)OCO5)ncnc3c2c1
InChIInChI=1S/C16H10N4O2S/c1-2-10-13-14(23-16(10)17-5-1)15(19-7-18-13)20-9-3-4-11-12(6-9)22-8-21-11/h1-7H,8H2,(H,18,19,20)
InChIKeyLVNZBXCFXHFTQC-UHFFFAOYSA-N
XLogP3.71
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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N-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxyquinazolin-4-amine
CID 16042971
Ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
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Benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
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9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
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N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylpropanamide
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4-N-(3,4-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine
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N-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 71460338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2sc3c(Nc4ccc5c(c4)OCO5)ncnc3c2c1.
What is the InChIKey of 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?
The InChIKey is LVNZBXCFXHFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c1-2-10-13-14(23-16(10)17-5-1)15(19-7-18-13)20-9-3-4-11-12(6-9)22-8-21-11/h1-7H,8H2,(H,18,19,20).
What are the key properties of 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?
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 has a molecular weight of 322.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71460339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).