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Chemical ID: 3856115

COc1cccc(c1)OCc2nnc(n2Cc3ccccc3)SCC(=O)Nc4ccc5c(c4)OCCO5

Chemical ID:

3856115

Name [?]:

2-[[4-benzyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)acetamide

SMILES [?]:

COc1cccc(c1)OCc2nnc(n2Cc3ccccc3)SCC(=O)Nc4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C27H26N4O5S/c1-33-21-8-5-9-22(15-21)36-17-25-29-30-27(31(25)16-19-6-3-2-4-7-19)37-18-26(32)28-20-10-11-23-24(14-20)35-13-12-34-23/h2-11,14-15H,12-13,16-18H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,5,18,22,4,6,29,30,36,35,33,8,16,10,24,17,28,3,7,31,32,11,25,14,27,12,13,15,26,2,37,34,9,23/E:(3,4)(6,7)/rA:37nCOCCCCCCOCCNNCNCCCCCCCSCCONCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;s17;d18;s19;d20;d17s21;s14;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₄O₅S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1552
Area:	754.646
Solvation:	-7.71093
Coulombic:	-63.7599

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	518.585
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.46
LogP (Chemaxon):	3.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value