16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene

C20H27N3OS — CID 139156943

IUPAC16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
SMILESc1ccc2c(c1)CNCCOCCNCc1ccccc1SCCN2
InChIInChI=1S/C20H27N3OS/c1-3-7-19-17(5-1)15-21-9-12-24-13-10-22-16-18-6-2-4-8-20(18)25-14-11-23-19/h1-8,21-23H,9-16H2
InChIKeyYEYSUWYIUKNAEI-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.10
Rot. Bonds

About 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene

16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene (PubChem CID 139156943) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene.

Molecular Properties

Compound Name16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
PubChem CID139156943
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
SMILESc1ccc2c(c1)CNCCOCCNCc1ccccc1SCCN2
InChIInChI=1S/C20H27N3OS/c1-3-7-19-17(5-1)15-21-9-12-24-13-10-22-16-18-6-2-4-8-20(18)25-14-11-23-19/h1-8,21-23H,9-16H2
InChIKeyYEYSUWYIUKNAEI-UHFFFAOYSA-N
XLogP3.10
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
The IUPAC name of 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene (CID 139156943) is 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene.
What is the SMILES notation for 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
The canonical SMILES for 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene is c1ccc2c(c1)CNCCOCCNCc1ccccc1SCCN2.
What is the InChIKey of 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
The InChIKey is YEYSUWYIUKNAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-3-7-19-17(5-1)15-21-9-12-24-13-10-22-16-18-6-2-4-8-20(18)25-14-11-23-19/h1-8,21-23H,9-16H2.
What are the key properties of 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene has a molecular weight of 357.52 g/mol, XLogP of 3.10, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxa-2-thia-5,13,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene is sourced from PubChem (CID 139156943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).