(9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H22F3N5OS — CID 118124626

IUPAC(9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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)ccc3N3C[C@@H](C)[C@H]2C3)sc1C
InChIInChI=1S/C23H22F3N5OS/c1-12-10-30-11-19(12)31(22(32)29-21-27-13(2)14(3)33-21)20-18(30)8-7-17(28-20)15-5-4-6-16(9-15)23(24,25)26/h4-9,12,19H,10-11H2,1-3H3,(H,27,29,32)/t12-,19-/m1/s1
InChIKeyGPBFIWHCMDBCAK-CWTRNNRKSA-N
MW473.52 g/mol
LogP5.72
Rot. Bonds2

About (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124626) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118124626
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name(9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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)ccc3N3C[C@@H](C)[C@H]2C3)sc1C
InChIInChI=1S/C23H22F3N5OS/c1-12-10-30-11-19(12)31(22(32)29-21-27-13(2)14(3)33-21)20-18(30)8-7-17(28-20)15-5-4-6-16(9-15)23(24,25)26/h4-9,12,19H,10-11H2,1-3H3,(H,27,29,32)/t12-,19-/m1/s1
InChIKeyGPBFIWHCMDBCAK-CWTRNNRKSA-N
XLogP5.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

US20230293517, Example 4.7
CID 162688141
US20230293517, Example 13.13
CID 162688260
1-Ethyl-3-[5-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1,5-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 145978950
N-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxamide
CID 137495483
US20230293517, Example 14
CID 162688272
US20230293517, Example 13.10
CID 162688393
US20230293517, Example 4
CID 162688065
US20230293517, Example 4.1
CID 162688088
US20230293517, Example 6.11
CID 162688096
US20230293517, Example 6.30
CID 162688127
US20230293517, Example 6.42
CID 162688170
US20230293517, Example 13.14
CID 162688277

Frequently Asked Questions

What is the IUPAC name of (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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 (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118124626) is (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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 (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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 (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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)ccc3N3C[C@@H](C)[C@H]2C3)sc1C.
What is the InChIKey of (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GPBFIWHCMDBCAK-CWTRNNRKSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-12-10-30-11-19(12)31(22(32)29-21-27-13(2)14(3)33-21)20-18(30)8-7-17(28-20)15-5-4-6-16(9-15)23(24,25)26/h4-9,12,19H,10-11H2,1-3H3,(H,27,29,32)/t12-,19-/m1/s1.
What are the key properties of (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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 473.52 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-methyl-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 118124626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).