N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

C22H21F3N4O2S — CID 3584601

IUPACN-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C(C)C)s2)cc1
InChIInChI=1S/C22H21F3N4O2S/c1-12(2)17(26-18(30)14-8-10-16(11-9-14)22(23,24)25)19(31)27-21-29-28-20(32-21)15-6-4-13(3)5-7-15/h4-12,17H,1-3H3,(H,26,30)(H,27,29,31)
InChIKeyOQLYBLXHXDXXAS-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.93
Rot. Bonds6

About N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 3584601) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID3584601
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC NameN-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C(C)C)s2)cc1
InChIInChI=1S/C22H21F3N4O2S/c1-12(2)17(26-18(30)14-8-10-16(11-9-14)22(23,24)25)19(31)27-21-29-28-20(32-21)15-6-4-13(3)5-7-15/h4-12,17H,1-3H3,(H,26,30)(H,27,29,31)
InChIKeyOQLYBLXHXDXXAS-UHFFFAOYSA-N
XLogP4.93
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 45377797
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide
CID 46852579
2-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid
CID 58390949
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
(R)-N-(1-((5-(4-Cyanobenzyl)-1,3,4-thiadiazol-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 167312463
3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 2089556
4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2126511
3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(trifluoroacetyl)amino]propanamide
CID 5028285
N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70681008
N-butyl-N-[5-[4-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70683137
N-butyl-N-[5-[3-[(dimethylamino)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70685209
N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70687369

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (CID 3584601) is N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is Cc1ccc(-c2nnc(NC(=O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C(C)C)s2)cc1.
What is the InChIKey of N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is OQLYBLXHXDXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-12(2)17(26-18(30)14-8-10-16(11-9-14)22(23,24)25)19(31)27-21-29-28-20(32-21)15-6-4-13(3)5-7-15/h4-12,17H,1-3H3,(H,26,30)(H,27,29,31).
What are the key properties of N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 462.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3584601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).