(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide

C20H23F3N6OS — CID 118974559

IUPAC(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
SMILESCc1cnc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CCC[C@H]32)s1
InChIInChI=1S/C20H23F3N6OS/c1-12-10-24-18(31-12)26-19(30)29-16-5-3-9-28(16)14-6-7-15(25-17(14)29)27-8-2-4-13(11-27)20(21,22)23/h6-7,10,13,16H,2-5,8-9,11H2,1H3,(H,24,26,30)/t13?,16-/m1/s1
InChIKeyBATMWHHEJLEGRE-FQNRMIAFSA-N
MW452.51 g/mol
LogP4.60
Rot. Bonds2

About (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide

(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide (PubChem CID 118974559) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide.

Molecular Properties

Compound Name(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
PubChem CID118974559
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
SMILESCc1cnc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CCC[C@H]32)s1
InChIInChI=1S/C20H23F3N6OS/c1-12-10-24-18(31-12)26-19(30)29-16-5-3-9-28(16)14-6-7-15(25-17(14)29)27-8-2-4-13(11-27)20(21,22)23/h6-7,10,13,16H,2-5,8-9,11H2,1H3,(H,24,26,30)/t13?,16-/m1/s1
InChIKeyBATMWHHEJLEGRE-FQNRMIAFSA-N
XLogP4.60
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The IUPAC name of (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide (CID 118974559) is (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide.
What is the SMILES notation for (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The canonical SMILES for (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide is Cc1cnc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CCC[C@H]32)s1.
What is the InChIKey of (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The InChIKey is BATMWHHEJLEGRE-FQNRMIAFSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-12-10-24-18(31-12)26-19(30)29-16-5-3-9-28(16)14-6-7-15(25-17(14)29)27-8-2-4-13(11-27)20(21,22)23/h6-7,10,13,16H,2-5,8-9,11H2,1H3,(H,24,26,30)/t13?,16-/m1/s1.
What are the key properties of (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide is sourced from PubChem (CID 118974559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).