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

C29H40F3N3O4S2 — CID 123974818

IUPAC5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C29H40F3N3O4S2/c1-18(29(30,31)32)35-41(37,38)24-11-10-20(17-22(24)28(2,3)4)25-23(16-19-8-6-5-7-9-19)34-27(40-25)26(36)33-21-12-14-39-15-13-21/h10-11,17-19,21,35H,5-9,12-16H2,1-4H3,(H,33,36)
InChIKeySEMARNYNRLFPPN-UHFFFAOYSA-N
MW615.78 g/mol
LogP6.37
Rot. Bonds8

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

5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 123974818) has the molecular formula C29H40F3N3O4S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID123974818
Molecular FormulaC29H40F3N3O4S2
Molecular Weight615.78 g/mol
Exact Mass615.24
IUPAC Name5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C29H40F3N3O4S2/c1-18(29(30,31)32)35-41(37,38)24-11-10-20(17-22(24)28(2,3)4)25-23(16-19-8-6-5-7-9-19)34-27(40-25)26(36)33-21-12-14-39-15-13-21/h10-11,17-19,21,35H,5-9,12-16H2,1-4H3,(H,33,36)
InChIKeySEMARNYNRLFPPN-UHFFFAOYSA-N
XLogP6.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 123974818) is 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is CC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C)C(F)(F)F.
What is the InChIKey of 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is SEMARNYNRLFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N3O4S2/c1-18(29(30,31)32)35-41(37,38)24-11-10-20(17-22(24)28(2,3)4)25-23(16-19-8-6-5-7-9-19)34-27(40-25)26(36)33-21-12-14-39-15-13-21/h10-11,17-19,21,35H,5-9,12-16H2,1-4H3,(H,33,36).
What are the key properties of 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 615.78 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 123974818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).