N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H20F3N5O2S — CID 140675865

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC(O)C2C3)sc1C
InChIInChI=1S/C22H20F3N5O2S/c1-11-12(2)33-20(26-11)28-21(32)30-17-9-29(10-18(17)31)16-7-6-15(27-19(16)30)13-4-3-5-14(8-13)22(23,24)25/h3-8,17-18,31H,9-10H2,1-2H3,(H,26,28,32)
InChIKeyOYWRWLCDBSOMSK-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.44
Rot. Bonds2

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 140675865) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID140675865
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC(O)C2C3)sc1C
InChIInChI=1S/C22H20F3N5O2S/c1-11-12(2)33-20(26-11)28-21(32)30-17-9-29(10-18(17)31)16-7-6-15(27-19(16)30)13-4-3-5-14(8-13)22(23,24)25/h3-8,17-18,31H,9-10H2,1-2H3,(H,26,28,32)
InChIKeyOYWRWLCDBSOMSK-UHFFFAOYSA-N
XLogP4.44
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968995
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968983
(3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437276
N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124669
(9S)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969228
(9R)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969152
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9S)-N-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969005
(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969440
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437291
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 140675865) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC(O)C2C3)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OYWRWLCDBSOMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c1-11-12(2)33-20(26-11)28-21(32)30-17-9-29(10-18(17)31)16-7-6-15(27-19(16)30)13-4-3-5-14(8-13)22(23,24)25/h3-8,17-18,31H,9-10H2,1-2H3,(H,26,28,32).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 140675865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).