5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine

C20H20N4OS — CID 90684350

IUPAC5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine
SMILESCOc1ccc(C2NNC3c4cc(-c5ccc(N)nc5)sc4CC23)cc1
InChIInChI=1S/C20H20N4OS/c1-25-13-5-2-11(3-6-13)19-15-9-17-14(20(15)24-23-19)8-16(26-17)12-4-7-18(21)22-10-12/h2-8,10,15,19-20,23-24H,9H2,1H3,(H2,21,22)
InChIKeySJUZBLYDVSJXJQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.46
Rot. Bonds3

About 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine

5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine (PubChem CID 90684350) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine
PubChem CID90684350
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine
SMILESCOc1ccc(C2NNC3c4cc(-c5ccc(N)nc5)sc4CC23)cc1
InChIInChI=1S/C20H20N4OS/c1-25-13-5-2-11(3-6-13)19-15-9-17-14(20(15)24-23-19)8-16(26-17)12-4-7-18(21)22-10-12/h2-8,10,15,19-20,23-24H,9H2,1H3,(H2,21,22)
InChIKeySJUZBLYDVSJXJQ-UHFFFAOYSA-N
XLogP3.46
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine?
The IUPAC name of 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine (CID 90684350) is 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine.
What is the SMILES notation for 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine?
The canonical SMILES for 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine is COc1ccc(C2NNC3c4cc(-c5ccc(N)nc5)sc4CC23)cc1.
What is the InChIKey of 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine?
The InChIKey is SJUZBLYDVSJXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-25-13-5-2-11(3-6-13)19-15-9-17-14(20(15)24-23-19)8-16(26-17)12-4-7-18(21)22-10-12/h2-8,10,15,19-20,23-24H,9H2,1H3,(H2,21,22).
What are the key properties of 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine?
5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine has a molecular weight of 364.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine is sourced from PubChem (CID 90684350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).