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Chemical ID: 6031072

CCCCNC(=O)c1csc(n1)CN(CCc2ccc(c(c2)OC)OC)Cc3ccc4c(c3)OCO4

Chemical ID:

6031072

Name [?]:

2-[[benzo[1,3]dioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-thiazole-4-carboxamide

SMILES [?]:

CCCCNC(=O)c1csc(n1)CN(CCc2ccc(c(c2)OC)OC)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C27H33N3O5S/c1-4-5-11-28-27(31)21-17-36-26(29-21)16-30(15-20-7-9-23-25(14-20)35-18-34-23)12-10-19-6-8-22(32-2)24(13-19)33-3/h6-9,13-14,17H,4-5,10-12,15-16,18H2,1-3H3,(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,26,24,2,3,18,29,19,30,16,4,15,22,33,27,13,9,35,17,28,8,20,31,21,32,11,6,5,12,14,7,25,23,36,34,10/rA:36cCCCCNCOCCSCNCNCCCCCCCCOCOCCCCCCCCOCO/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;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₃O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4256
Area:	805.948
Solvation:	-7.72314
Coulombic:	-65.0706

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	511.634
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.95
LogP (Chemaxon):	4.03

Name Annotations

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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