5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

C30H41F3N2O3S — CID 118188732

IUPAC5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCOC(C)(c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C30H41F3N2O3S/c1-28(2,3)21-16-20(17-22(18-21)29(4,37-5)30(31,32)33)25-24(15-19-9-7-6-8-10-19)35-27(39-25)26(36)34-23-11-13-38-14-12-23/h16-19,23H,6-15H2,1-5H3,(H,34,36)
InChIKeyMIMCYBKEHOPJCC-UHFFFAOYSA-N
MW566.73 g/mol
LogP7.56
Rot. Bonds7

About 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118188732) has the molecular formula C30H41F3N2O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID118188732
Molecular FormulaC30H41F3N2O3S
Molecular Weight566.73 g/mol
Exact Mass566.28
IUPAC Name5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCOC(C)(c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C30H41F3N2O3S/c1-28(2,3)21-16-20(17-22(18-21)29(4,37-5)30(31,32)33)25-24(15-19-9-7-6-8-10-19)35-27(39-25)26(36)34-23-11-13-38-14-12-23/h16-19,23H,6-15H2,1-5H3,(H,34,36)
InChIKeyMIMCYBKEHOPJCC-UHFFFAOYSA-N
XLogP7.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 118188732) is 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is COC(C)(c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F.
What is the InChIKey of 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is MIMCYBKEHOPJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O3S/c1-28(2,3)21-16-20(17-22(18-21)29(4,37-5)30(31,32)33)25-24(15-19-9-7-6-8-10-19)35-27(39-25)26(36)34-23-11-13-38-14-12-23/h16-19,23H,6-15H2,1-5H3,(H,34,36).
What are the key properties of 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118188732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).