3,11,12-trimethyl-N-piperidin-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

C15H20N6S — CID 87057301

IUPAC3,11,12-trimethyl-N-piperidin-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(NC4CCNCC4)nn(C)c3c2c1C
InChIInChI=1S/C15H20N6S/c1-8-9(2)18-19-15-11(8)12-13(22-15)14(20-21(12)3)17-10-4-6-16-7-5-10/h10,16H,4-7H2,1-3H3,(H,17,20)
InChIKeyNONUZIVGGLNUNQ-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.36
Rot. Bonds2

About 3,11,12-trimethyl-N-piperidin-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-piperidin-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 87057301) has the molecular formula C15H20N6S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3,11,12-trimethyl-N-piperidin-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-piperidin-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 CID87057301
Molecular FormulaC15H20N6S
Molecular Weight316.43 g/mol
Exact Mass316.15
IUPAC Name3,11,12-trimethyl-N-piperidin-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(NC4CCNCC4)nn(C)c3c2c1C
InChIInChI=1S/C15H20N6S/c1-8-9(2)18-19-15-11(8)12-13(22-15)14(20-21(12)3)17-10-4-6-16-7-5-10/h10,16H,4-7H2,1-3H3,(H,17,20)
InChIKeyNONUZIVGGLNUNQ-UHFFFAOYSA-N
XLogP2.36
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,11,12-trimethyl-N-piperidin-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-piperidin-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-piperidin-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 87057301) is 3,11,12-trimethyl-N-piperidin-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-piperidin-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-piperidin-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(NC4CCNCC4)nn(C)c3c2c1C.
What is the InChIKey of 3,11,12-trimethyl-N-piperidin-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 NONUZIVGGLNUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S/c1-8-9(2)18-19-15-11(8)12-13(22-15)14(20-21(12)3)17-10-4-6-16-7-5-10/h10,16H,4-7H2,1-3H3,(H,17,20).
What are the key properties of 3,11,12-trimethyl-N-piperidin-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-piperidin-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 316.43 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,12-trimethyl-N-piperidin-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 87057301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).