N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide

C26H36F3N3O4S2 — CID 118160549

IUPACN-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)Nc1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H36F3N3O4S2/c1-24(2,3)32-38(35,36)20-12-11-17(14-18(20)26(27,28)29)22-19(13-16-9-7-6-8-10-16)30-23(37-22)31-21(33)15-25(4,5)34/h11-12,14,16,32,34H,6-10,13,15H2,1-5H3,(H,30,31,33)
InChIKeyRKHRGJNYGJYPPI-UHFFFAOYSA-N
MW575.72 g/mol
LogP6.13
Rot. Bonds8

About N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide

N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 118160549) has the molecular formula C26H36F3N3O4S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide
PubChem CID118160549
Molecular FormulaC26H36F3N3O4S2
Molecular Weight575.72 g/mol
Exact Mass575.21
IUPAC NameN-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)Nc1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H36F3N3O4S2/c1-24(2,3)32-38(35,36)20-12-11-17(14-18(20)26(27,28)29)22-19(13-16-9-7-6-8-10-16)30-23(37-22)31-21(33)15-25(4,5)34/h11-12,14,16,32,34H,6-10,13,15H2,1-5H3,(H,30,31,33)
InChIKeyRKHRGJNYGJYPPI-UHFFFAOYSA-N
XLogP6.13
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide (CID 118160549) is N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide is CC(C)(O)CC(=O)Nc1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)s1.
What is the InChIKey of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide?
The InChIKey is RKHRGJNYGJYPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O4S2/c1-24(2,3)32-38(35,36)20-12-11-17(14-18(20)26(27,28)29)22-19(13-16-9-7-6-8-10-16)30-23(37-22)31-21(33)15-25(4,5)34/h11-12,14,16,32,34H,6-10,13,15H2,1-5H3,(H,30,31,33).
What are the key properties of N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide?
N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide has a molecular weight of 575.72 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 118160549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).