2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol

C16H21N3OS — CID 19048689

IUPAC2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol
SMILESCN1CCC(C2(O)c3sccc3CCn3ccnc32)CC1
InChIInChI=1S/C16H21N3OS/c1-18-7-3-13(4-8-18)16(20)14-12(5-11-21-14)2-9-19-10-6-17-15(16)19/h5-6,10-11,13,20H,2-4,7-9H2,1H3
InChIKeyACOHTAZNPQHHEN-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.08
Rot. Bonds1

About 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol

2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol (PubChem CID 19048689) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol
PubChem CID19048689
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol
SMILESCN1CCC(C2(O)c3sccc3CCn3ccnc32)CC1
InChIInChI=1S/C16H21N3OS/c1-18-7-3-13(4-8-18)16(20)14-12(5-11-21-14)2-9-19-10-6-17-15(16)19/h5-6,10-11,13,20H,2-4,7-9H2,1H3
InChIKeyACOHTAZNPQHHEN-UHFFFAOYSA-N
XLogP2.08
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol (CID 19048689) is 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol is CN1CCC(C2(O)c3sccc3CCn3ccnc32)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol?
The InChIKey is ACOHTAZNPQHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18-7-3-13(4-8-18)16(20)14-12(5-11-21-14)2-9-19-10-6-17-15(16)19/h5-6,10-11,13,20H,2-4,7-9H2,1H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol?
2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol has a molecular weight of 303.43 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ol is sourced from PubChem (CID 19048689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).