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Chemical ID: 6031891

COCCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3ccccc3F

Chemical ID:

6031891

Name [?]:

2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)thiazole-4-carboxamide

SMILES [?]:

COCCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3ccccc3F

InChi [?]:

InChI=1/C23H25F2N3O2S/c1-30-12-4-11-26-23(29)21-16-31-22(27-21)15-28(13-17-7-9-19(24)10-8-17)14-18-5-2-3-6-20(18)25/h2-3,5-10,16H,4,11-15H2,1H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,27,28,4,26,29,18,22,19,21,5,3,16,24,14,10,17,25,20,30,9,12,7,23,31,6,13,15,8,2,11/E:(7,8)(9,10)/rA:31cCOCCCNCOCCSCNCNCCCCCCCFCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅F₂N₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8627
Area:	689.739
Solvation:	-6.38077
Coulombic:	-50.0917

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.526
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.62
LogP (Chemaxon):	3.56

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

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

Chemical Mix	Source	External ID	Descriptor	Value