Chemical ID: 5887508

COc1ccc(cc1OC)CCNC(=O)CCCSc2nnc(n2c3ccccc3)Cc4ccccc4
Chemical ID:
5887508
Name [?]:
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)CCCSc2nnc(n2c3ccccc3)Cc4ccccc4
InChi [?]:
InChI=1/C29H32N4O3S/c1-35-25-16-15-23(20-26(25)36-2)17-18-30-28(34)14-9-19-37-29-32-31-27(21-22-10-5-3-6-11-22)33(29)24-12-7-4-8-13-24/h3-8,10-13,15-16,20H,9,14,17-19,21H2,1-2H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,10,35,28,34,36,27,29,17,33,37,26,30,16,5,4,11,12,18,7,31,32,6,25,3,8,23,14,20,13,22,21,24,15,2,9,19/E:(5,6)(7,8)(10,11)(12,13)/rA:37nCOCCCCCCOCCCNCOCCCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;s23;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H32N4O3S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:13.4212
Area:813.435
Solvation:-6.91471
Coulombic:-48.8017
Bond Count [?]
All:40
Single:28
Double:12
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:516.656
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.49
LogP (Chemaxon):4.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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