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Chemical ID: 6030905

CCCCNC(=O)c1csc(n1)CN(CCc2ccc(c(c2)OC)OC)Cc3ccc(cc3)F

Chemical ID:

6030905

Name [?]:

N-butyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]thiazole-4-carboxamide

SMILES [?]:

CCCCNC(=O)c1csc(n1)CN(CCc2ccc(c(c2)OC)OC)Cc3ccc(cc3)F

InChi [?]:

InChI=1/C26H32FN3O3S/c1-4-5-13-28-26(31)22-18-34-25(29-22)17-30(16-20-6-9-21(27)10-7-20)14-12-19-8-11-23(32-2)24(15-19)33-3/h6-11,15,18H,4-5,12-14,16-17H2,1-3H3,(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,26,24,2,3,29,33,18,30,32,19,16,4,15,22,27,13,9,17,28,31,8,20,21,11,6,34,5,12,14,7,25,23,10/E:(6,7)(9,10)/rA:34cCCCCNCOCCSCNCNCCCCCCCCOCOCCCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s14;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂FN₃O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3675
Area:	772.395
Solvation:	-6.94236
Coulombic:	-53.2439

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	485.615
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.36
LogP (Chemaxon):	4.49

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