(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H25F3N6OS — CID 118974228

IUPAC(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)sc1C
InChIInChI=1S/C21H25F3N6OS/c1-12-13(2)32-19(25-12)27-20(31)30-15-7-9-28(11-15)16-5-6-17(26-18(16)30)29-8-3-4-14(10-29)21(22,23)24/h5-6,14-15H,3-4,7-11H2,1-2H3,(H,25,27,31)/t14?,15-/m0/s1
InChIKeyYFYTUHIMWCBZJK-LOACHALJSA-N
MW466.53 g/mol
LogP4.56
Rot. Bonds2

About (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974228) has the molecular formula C21H25F3N6OS and a molecular weight of 466.53 g/mol. Its IUPAC name is (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974228
Molecular FormulaC21H25F3N6OS
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)sc1C
InChIInChI=1S/C21H25F3N6OS/c1-12-13(2)32-19(25-12)27-20(31)30-15-7-9-28(11-15)16-5-6-17(26-18(16)30)29-8-3-4-14(10-29)21(22,23)24/h5-6,14-15H,3-4,7-11H2,1-2H3,(H,25,27,31)/t14?,15-/m0/s1
InChIKeyYFYTUHIMWCBZJK-LOACHALJSA-N
XLogP4.56
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974228) is (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1nc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)sc1C.
What is the InChIKey of (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is YFYTUHIMWCBZJK-LOACHALJSA-N. The full InChI is InChI=1S/C21H25F3N6OS/c1-12-13(2)32-19(25-12)27-20(31)30-15-7-9-28(11-15)16-5-6-17(26-18(16)30)29-8-3-4-14(10-29)21(22,23)24/h5-6,14-15H,3-4,7-11H2,1-2H3,(H,25,27,31)/t14?,15-/m0/s1.
What are the key properties of (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).