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Chemical ID: 6030794

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

Chemical ID:

6030794

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C27H35N3O4S/c1-5-6-14-28-27(31)23-19-35-26(29-23)18-30(17-21-7-10-22(32-2)11-8-21)15-13-20-9-12-24(33-3)25(16-20)34-4/h7-12,16,19H,5-6,13-15,17-18H2,1-4H3,(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,35,26,24,2,3,29,33,18,30,32,19,16,4,15,22,27,13,9,17,28,31,8,20,21,11,6,5,12,14,7,34,25,23,10/E:(7,8)(10,11)/rA:35cCCCCNCOCCSCNCNCCCCCCCCOCOCCCCCCCCOC/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;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6491
Area:	804.519
Solvation:	-7.46387
Coulombic:	-56.4718

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	497.651
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.11
LogP (Chemaxon):	4.1

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