Chemical ID: 3936616

CCCN(c1nnc(s1)c2cc(c(c(c2)OC)OC)OC)C(=O)c3ccc(cc3)c4ccccc4
Chemical ID:
3936616
Name [?]:
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-benzamide
SMILES [?]:
CCCN(c1nnc(s1)c2cc(c(c(c2)OC)OC)OC)C(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C27H27N3O4S/c1-5-15-30(26(31)20-13-11-19(12-14-20)18-9-7-6-8-10-18)27-29-28-25(35-27)21-16-22(32-2)24(34-4)23(17-21)33-3/h6-14,16-17H,5,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,21,19,2,33,32,34,31,35,26,28,25,29,3,15,11,30,27,24,10,14,12,13,8,22,5,7,6,4,23,16,20,18,9/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(22,23)(32,33)/rA:35nCCCNCNNCSCCCCCCOCOCOCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s12;s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27N3O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:11.6857
Area:735.074
Solvation:-6.69113
Coulombic:-47.0374
Bond Count [?]
All:38
Single:26
Double:12
Rotors:10
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:489.587
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.39
LogP (Chemaxon):4.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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