3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine

C18H14N6O2S2 — CID 59311441

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESNc1nc2c3c(nn(Cc4ncc(-c5ccc6c(c5)OCO6)s4)c3n1)CCS2
InChIInChI=1S/C18H14N6O2S2/c19-18-21-16-15-10(3-4-27-17(15)22-18)23-24(16)7-14-20-6-13(28-14)9-1-2-11-12(5-9)26-8-25-11/h1-2,5-6H,3-4,7-8H2,(H2,19,21,22)
InChIKeyOUXWYHNRHDEHHV-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.96
Rot. Bonds3

About 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine

3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (PubChem CID 59311441) has the molecular formula C18H14N6O2S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
PubChem CID59311441
Molecular FormulaC18H14N6O2S2
Molecular Weight410.48 g/mol
Exact Mass410.06
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESNc1nc2c3c(nn(Cc4ncc(-c5ccc6c(c5)OCO6)s4)c3n1)CCS2
InChIInChI=1S/C18H14N6O2S2/c19-18-21-16-15-10(3-4-27-17(15)22-18)23-24(16)7-14-20-6-13(28-14)9-1-2-11-12(5-9)26-8-25-11/h1-2,5-6H,3-4,7-8H2,(H2,19,21,22)
InChIKeyOUXWYHNRHDEHHV-UHFFFAOYSA-N
XLogP2.96
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522310
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70689068
12-(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 118731169
6-(1,3-Benzodioxol-5-yl)-3-thiophen-2-ylimidazo[1,2-b]pyridazine
CID 155553952
US11786528, Example 5
CID 146268726
2-(3,4-Dimethoxybenzyl)-8,8,10,10-tetramethyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1067694
2-(1,3-Benzodioxol-5-yl)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 5306040
2-(Pyrazol-1-yl)-6-trifluoromethyl-4-(3,4-methylenedioxybenzylamino)-thieno-[2,3-d]-pyrimidine
CID 18459918
2-(1,2,4-Triazol-1-yl)-6-trifluoromethyl-4-(3,4-methylenedioxyphenethylamino)-thieno-[2,3-d]-pyrimidine
CID 18459979
2-(Pyridin-2-yl)-4-(3,4-methylenedioxyphenethylamino)-6-trifluoromethyl-thieno-[2,3-d]-pyrimidine
CID 18460399
2-(Pyrazol-1-yl)-6-trifluoromethyl-4-(3,4-methylenedioxyphenethylamino)-thieno-[2,3-d]-pyrimidine
CID 18460506
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
CID 18686960

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (CID 59311441) is 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine is Nc1nc2c3c(nn(Cc4ncc(-c5ccc6c(c5)OCO6)s4)c3n1)CCS2.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The InChIKey is OUXWYHNRHDEHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S2/c19-18-21-16-15-10(3-4-27-17(15)22-18)23-24(16)7-14-20-6-13(28-14)9-1-2-11-12(5-9)26-8-25-11/h1-2,5-6H,3-4,7-8H2,(H2,19,21,22).
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine has a molecular weight of 410.48 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine is sourced from PubChem (CID 59311441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).