12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride

C16H18Cl2N4S — CID 146624362

IUPAC12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
SMILESCc1nc2sc3c(N4CCCCC4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C16H17ClN4S.ClH/c1-9-12-11-8-18-20-15(21-6-4-3-5-7-21)14(11)22-16(12)19-10(2)13(9)17;/h8H,3-7H2,1-2H3;1H
InChIKeySIKPEROTUFTGDS-UHFFFAOYSA-N
MW369.32 g/mol
LogP4.92
Rot. Bonds1

About 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride

12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride (PubChem CID 146624362) has the molecular formula C16H18Cl2N4S and a molecular weight of 369.32 g/mol. Its IUPAC name is 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride.

Molecular Properties

Compound Name12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
PubChem CID146624362
Molecular FormulaC16H18Cl2N4S
Molecular Weight369.32 g/mol
Exact Mass368.06
IUPAC Name12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
SMILESCc1nc2sc3c(N4CCCCC4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C16H17ClN4S.ClH/c1-9-12-11-8-18-20-15(21-6-4-3-5-7-21)14(11)22-16(12)19-10(2)13(9)17;/h8H,3-7H2,1-2H3;1H
InChIKeySIKPEROTUFTGDS-UHFFFAOYSA-N
XLogP4.92
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
The IUPAC name of 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride (CID 146624362) is 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride.
What is the SMILES notation for 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
The canonical SMILES for 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride is Cc1nc2sc3c(N4CCCCC4)nncc3c2c(C)c1Cl.Cl.
What is the InChIKey of 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
The InChIKey is SIKPEROTUFTGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S.ClH/c1-9-12-11-8-18-20-15(21-6-4-3-5-7-21)14(11)22-16(12)19-10(2)13(9)17;/h8H,3-7H2,1-2H3;1H.
What are the key properties of 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride?
12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride has a molecular weight of 369.32 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride is sourced from PubChem (CID 146624362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).