7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C21H24N4S2 — CID 139938427

IUPAC7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCc1csc2c1nc(C)c1nc(-c3cccs3)n(CCC3CCNCC3)c12
InChIInChI=1S/C21H24N4S2/c1-13-12-27-20-17(13)23-14(2)18-19(20)25(10-7-15-5-8-22-9-6-15)21(24-18)16-4-3-11-26-16/h3-4,11-12,15,22H,5-10H2,1-2H3
InChIKeyGHISRJNJSWXBSE-UHFFFAOYSA-N
MW396.59 g/mol
LogP5.38
Rot. Bonds4

About 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 139938427) has the molecular formula C21H24N4S2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID139938427
Molecular FormulaC21H24N4S2
Molecular Weight396.59 g/mol
Exact Mass396.14
IUPAC Name7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCc1csc2c1nc(C)c1nc(-c3cccs3)n(CCC3CCNCC3)c12
InChIInChI=1S/C21H24N4S2/c1-13-12-27-20-17(13)23-14(2)18-19(20)25(10-7-15-5-8-22-9-6-15)21(24-18)16-4-3-11-26-16/h3-4,11-12,15,22H,5-10H2,1-2H3
InChIKeyGHISRJNJSWXBSE-UHFFFAOYSA-N
XLogP5.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 139938427) is 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is Cc1csc2c1nc(C)c1nc(-c3cccs3)n(CCC3CCNCC3)c12.
What is the InChIKey of 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is GHISRJNJSWXBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c1-13-12-27-20-17(13)23-14(2)18-19(20)25(10-7-15-5-8-22-9-6-15)21(24-18)16-4-3-11-26-16/h3-4,11-12,15,22H,5-10H2,1-2H3.
What are the key properties of 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 396.59 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 139938427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).