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Chemical ID: 6004226

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)c3cccc(c3)C(F)(F)F

Chemical ID:

6004226

Name [?]:

N-[2-methyl-1-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]propyl]-3-(trifluoromethyl)benzamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)c3cccc(c3)C(F)(F)F

InChi [?]:

InChI=1/C22H21F3N4O2S/c1-12(2)17(26-18(30)15-5-4-6-16(11-15)22(23,24)25)19(31)27-21-29-28-20(32-21)14-9-7-13(3)8-10-14/h4-12,17H,1-3H3,(H,26,30)(H,27,29,31)

InChi Info:

AuxInfo=1/1/N:18,19,1,25,24,26,3,7,4,6,28,17,2,5,23,27,16,21,14,8,11,29,30,31,32,20,13,9,10,22,15,12/E:(1,2)(7,8)(9,10)(23,24,25)/rA:32cCCCCCCCCNNCSNCOCCCCNCOCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁F₃N₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7657
Area:	674.858
Solvation:	-4.10577
Coulombic:	-68.3124

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.489
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.89
LogP (Chemaxon):	5.0

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value