3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C16H22N6O2S2 — CID 87057300

IUPAC3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NC4CCN(S(C)(=O)=O)CC4)nn(C)c3c2c1C
InChIInChI=1S/C16H22N6O2S2/c1-9-10(2)18-19-16-12(9)13-14(25-16)15(20-21(13)3)17-11-5-7-22(8-6-11)26(4,23)24/h11H,5-8H2,1-4H3,(H,17,20)
InChIKeyILCFDTWJNOCWJQ-UHFFFAOYSA-N
MW394.53 g/mol
LogP2.03
Rot. Bonds3

About 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 87057300) has the molecular formula C16H22N6O2S2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID87057300
Molecular FormulaC16H22N6O2S2
Molecular Weight394.53 g/mol
Exact Mass394.12
IUPAC Name3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NC4CCN(S(C)(=O)=O)CC4)nn(C)c3c2c1C
InChIInChI=1S/C16H22N6O2S2/c1-9-10(2)18-19-16-12(9)13-14(25-16)15(20-21(13)3)17-11-5-7-22(8-6-11)26(4,23)24/h11H,5-8H2,1-4H3,(H,17,20)
InChIKeyILCFDTWJNOCWJQ-UHFFFAOYSA-N
XLogP2.03
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 87057300) is 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NC4CCN(S(C)(=O)=O)CC4)nn(C)c3c2c1C.
What is the InChIKey of 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is ILCFDTWJNOCWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S2/c1-9-10(2)18-19-16-12(9)13-14(25-16)15(20-21(13)3)17-11-5-7-22(8-6-11)26(4,23)24/h11H,5-8H2,1-4H3,(H,17,20).
What are the key properties of 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 394.53 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 87057300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).