10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine

C16H17N3OS — CID 82068875

IUPAC10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine
SMILESCCOc1ccc(-c2nc3sc4c(n3c2N)CCC4)cc1
InChIInChI=1S/C16H17N3OS/c1-2-20-11-8-6-10(7-9-11)14-15(17)19-12-4-3-5-13(12)21-16(19)18-14/h6-9H,2-5,17H2,1H3
InChIKeyKWLPQNGYHCLYBP-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.53
Rot. Bonds3

About 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine

10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine (PubChem CID 82068875) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine.

Molecular Properties

Compound Name10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine
PubChem CID82068875
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine
SMILESCCOc1ccc(-c2nc3sc4c(n3c2N)CCC4)cc1
InChIInChI=1S/C16H17N3OS/c1-2-20-11-8-6-10(7-9-11)14-15(17)19-12-4-3-5-13(12)21-16(19)18-14/h6-9H,2-5,17H2,1H3
InChIKeyKWLPQNGYHCLYBP-UHFFFAOYSA-N
XLogP3.53
TPSA52.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl]methanamine
CID 39197108
10,11-diphenyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
CID 10829218
2-(4-fluorophenyl)-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CID 83092009
2-(4-ethoxyphenyl)-1-methylimidazo[2,1-b][1,3]benzothiazole
CID 19209596
6-ethoxy-2-(4-ethoxyphenyl)-1-methylimidazo[2,1-b][1,3]benzothiazole
CID 19209649
[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl]methanamine
CID 39197114
2-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-amine
CID 82068840
2-(4-ethoxyphenyl)-1,6-dimethylimidazo[2,1-b][1,3]benzothiazole
CID 19209609
5-(4-ethoxyphenyl)-3-methylimidazol-4-amine
CID 62018469
[4-(4-ethoxyphenyl)-2-methyl-1,3-thiazol-5-yl]methanol
CID 131866767
[6-(4-ethoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 82219630
2-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)acetic acid
CID 93211188

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine?
The IUPAC name of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine (CID 82068875) is 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine.
What is the SMILES notation for 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine?
The canonical SMILES for 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine is CCOc1ccc(-c2nc3sc4c(n3c2N)CCC4)cc1.
What is the InChIKey of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine?
The InChIKey is KWLPQNGYHCLYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-2-20-11-8-6-10(7-9-11)14-15(17)19-12-4-3-5-13(12)21-16(19)18-14/h6-9H,2-5,17H2,1H3.
What are the key properties of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine?
10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine has a molecular weight of 299.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine is sourced from PubChem (CID 82068875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).