12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

C18H15F3N6O2S — CID 58801392

IUPAC12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
SMILESCNc1nc2sc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc2c2c1ncn2C
InChIInChI=1S/C18H15F3N6O2S/c1-22-14-11-13(27(2)8-24-11)12-16(26-14)30-17(25-12)15(28)23-7-9-4-3-5-10(6-9)29-18(19,20)21/h3-6,8H,7H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyXIZUKGMLEWXPPM-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.45
Rot. Bonds5

About 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (PubChem CID 58801392) has the molecular formula C18H15F3N6O2S and a molecular weight of 436.42 g/mol. Its IUPAC name is 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.

Molecular Properties

Compound Name12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
PubChem CID58801392
Molecular FormulaC18H15F3N6O2S
Molecular Weight436.42 g/mol
Exact Mass436.09
IUPAC Name12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
SMILESCNc1nc2sc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc2c2c1ncn2C
InChIInChI=1S/C18H15F3N6O2S/c1-22-14-11-13(27(2)8-24-11)12-16(26-14)30-17(25-12)15(28)23-7-9-4-3-5-10(6-9)29-18(19,20)21/h3-6,8H,7H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyXIZUKGMLEWXPPM-UHFFFAOYSA-N
XLogP3.45
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The IUPAC name of 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (CID 58801392) is 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.
What is the SMILES notation for 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The canonical SMILES for 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is CNc1nc2sc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc2c2c1ncn2C.
What is the InChIKey of 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The InChIKey is XIZUKGMLEWXPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2S/c1-22-14-11-13(27(2)8-24-11)12-16(26-14)30-17(25-12)15(28)23-7-9-4-3-5-10(6-9)29-18(19,20)21/h3-6,8H,7H2,1-2H3,(H,22,26)(H,23,28).
What are the key properties of 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-(methylamino)-N-[[3-(trifluoromethoxy)phenyl]methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is sourced from PubChem (CID 58801392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).