N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide

C34H25F3N4O4S2 — CID 58874739

IUPACN-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)c2cccc(-c3nc(-c4ccc(-c5csc(-c6ccc(C(F)(F)F)cc6)n5)cc4)no3)c2)cc1
InChIInChI=1S/C34H25F3N4O4S2/c1-20(2)21-12-16-28(17-13-21)47(43,44)41-31(42)25-4-3-5-26(18-25)32-39-30(40-45-32)23-8-6-22(7-9-23)29-19-46-33(38-29)24-10-14-27(15-11-24)34(35,36)37/h3-20H,1-2H3,(H,41,42)
InChIKeyKITUFJLAWSFVNX-UHFFFAOYSA-N
MW674.73 g/mol
LogP8.45
Rot. Bonds8

About N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide

N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 58874739) has the molecular formula C34H25F3N4O4S2 and a molecular weight of 674.73 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID58874739
Molecular FormulaC34H25F3N4O4S2
Molecular Weight674.73 g/mol
Exact Mass674.13
IUPAC NameN-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)c2cccc(-c3nc(-c4ccc(-c5csc(-c6ccc(C(F)(F)F)cc6)n5)cc4)no3)c2)cc1
InChIInChI=1S/C34H25F3N4O4S2/c1-20(2)21-12-16-28(17-13-21)47(43,44)41-31(42)25-4-3-5-26(18-25)32-39-30(40-45-32)23-8-6-22(7-9-23)29-19-46-33(38-29)24-10-14-27(15-11-24)34(35,36)37/h3-20H,1-2H3,(H,41,42)
InChIKeyKITUFJLAWSFVNX-UHFFFAOYSA-N
XLogP8.45
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-nitrosophenyl)sulfonyl-3-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 143133058
2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide
CID 58874855
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122286129
3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide
CID 58874898
4-(3-bromophenyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 78907532
2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid
CID 142094910
1-N,3-N-bis[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3495731
3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 118075231
3-methylsulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7565619
4-[3-(difluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2742540
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4680949
N-[(2S)-butan-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92729267

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide (CID 58874739) is N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide is CC(C)c1ccc(S(=O)(=O)NC(=O)c2cccc(-c3nc(-c4ccc(-c5csc(-c6ccc(C(F)(F)F)cc6)n5)cc4)no3)c2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is KITUFJLAWSFVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N4O4S2/c1-20(2)21-12-16-28(17-13-21)47(43,44)41-31(42)25-4-3-5-26(18-25)32-39-30(40-45-32)23-8-6-22(7-9-23)29-19-46-33(38-29)24-10-14-27(15-11-24)34(35,36)37/h3-20H,1-2H3,(H,41,42).
What are the key properties of N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 674.73 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 58874739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).