[2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate

C23H24F3N3O3S — CID 53241708

IUPAC[2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate
SMILESCCC(C)c1nccc2sc(NC(=O)c3cc(C(F)(F)F)ccc3OC(=O)CC(C)C)nc12
InChIInChI=1S/C23H24F3N3O3S/c1-5-13(4)19-20-17(8-9-27-19)33-22(28-20)29-21(31)15-11-14(23(24,25)26)6-7-16(15)32-18(30)10-12(2)3/h6-9,11-13H,5,10H2,1-4H3,(H,28,29,31)
InChIKeyROCBOKMRBAKCTD-UHFFFAOYSA-N
MW479.52 g/mol
LogP6.43
Rot. Bonds7

About [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate

[2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate (PubChem CID 53241708) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate
PubChem CID53241708
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name[2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate
SMILESCCC(C)c1nccc2sc(NC(=O)c3cc(C(F)(F)F)ccc3OC(=O)CC(C)C)nc12
InChIInChI=1S/C23H24F3N3O3S/c1-5-13(4)19-20-17(8-9-27-19)33-22(28-20)29-21(31)15-11-14(23(24,25)26)6-7-16(15)32-18(30)10-12(2)3/h6-9,11-13H,5,10H2,1-4H3,(H,28,29,31)
InChIKeyROCBOKMRBAKCTD-UHFFFAOYSA-N
XLogP6.43
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate
CID 123444087
N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide
CID 177195106
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 43990025
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 867640
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 7578411
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylsulfanylbenzamide
CID 1232472
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 24666202
8-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 18372533
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082871

Frequently Asked Questions

What is the IUPAC name of [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate?
The IUPAC name of [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate (CID 53241708) is [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate.
What is the SMILES notation for [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate?
The canonical SMILES for [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate is CCC(C)c1nccc2sc(NC(=O)c3cc(C(F)(F)F)ccc3OC(=O)CC(C)C)nc12.
What is the InChIKey of [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate?
The InChIKey is ROCBOKMRBAKCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-5-13(4)19-20-17(8-9-27-19)33-22(28-20)29-21(31)15-11-14(23(24,25)26)6-7-16(15)32-18(30)10-12(2)3/h6-9,11-13H,5,10H2,1-4H3,(H,28,29,31).
What are the key properties of [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate?
[2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate has a molecular weight of 479.52 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-butan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)carbamoyl]-4-(trifluoromethyl)phenyl] 3-methylbutanoate is sourced from PubChem (CID 53241708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).