(9S)-N-(4-tert-butyl-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

C24H24F3N5OS — CID 118969017

IUPAC(9S)-N-(4-tert-butyl-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
SMILESCC(C)(C)c1csc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C24H24F3N5OS/c1-23(2,3)19-13-34-21(29-19)30-22(33)32-16-9-10-31(12-16)18-8-7-17(28-20(18)32)14-5-4-6-15(11-14)24(25,26)27/h4-8,11,13,16H,9-10,12H2,1-3H3,(H,29,30,33)/t16-/m0/s1
InChIKeyGNVPWOZEYCHELQ-INIZCTEOSA-N
MW487.55 g/mol
LogP6.15
Rot. Bonds2

About (9S)-N-(4-tert-butyl-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

(9S)-N-(4-tert-butyl-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 (PubChem CID 118969017) has the molecular formula C24H24F3N5OS and a molecular weight of 487.55 g/mol. Its IUPAC name is (9S)-N-(4-tert-butyl-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.

Molecular Properties

Compound Name(9S)-N-(4-tert-butyl-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
PubChem CID118969017
Molecular FormulaC24H24F3N5OS
Molecular Weight487.55 g/mol
Exact Mass487.17
IUPAC Name(9S)-N-(4-tert-butyl-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
SMILESCC(C)(C)c1csc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C24H24F3N5OS/c1-23(2,3)19-13-34-21(29-19)30-22(33)32-16-9-10-31(12-16)18-8-7-17(28-20(18)32)14-5-4-6-15(11-14)24(25,26)27/h4-8,11,13,16H,9-10,12H2,1-3H3,(H,29,30,33)/t16-/m0/s1
InChIKeyGNVPWOZEYCHELQ-INIZCTEOSA-N
XLogP6.15
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-tert-butyl-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?
The IUPAC name of (9S)-N-(4-tert-butyl-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 118969017) is (9S)-N-(4-tert-butyl-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.
What is the SMILES notation for (9S)-N-(4-tert-butyl-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?
The canonical SMILES for (9S)-N-(4-tert-butyl-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 is CC(C)(C)c1csc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-N-(4-tert-butyl-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?
The InChIKey is GNVPWOZEYCHELQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F3N5OS/c1-23(2,3)19-13-34-21(29-19)30-22(33)32-16-9-10-31(12-16)18-8-7-17(28-20(18)32)14-5-4-6-15(11-14)24(25,26)27/h4-8,11,13,16H,9-10,12H2,1-3H3,(H,29,30,33)/t16-/m0/s1.
What are the key properties of (9S)-N-(4-tert-butyl-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?
(9S)-N-(4-tert-butyl-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 has a molecular weight of 487.55 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(4-tert-butyl-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 is sourced from PubChem (CID 118969017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).