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Chemical ID: 5926994
Chemical ID:
5926994
Name [?]:
3-[(2-benzyloxyacetyl)-(1-phenylethyl)amino]-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-propanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)CCN(C(C)c3ccccc3)C(=O)COCc4ccccc4
InChi [?]:
InChI=1/C29H30N4O3S/c1-21-13-15-25(16-14-21)28-31-32-29(37-28)30-26(34)17-18-33(22(2)24-11-7-4-8-12-24)27(35)20-36-19-23-9-5-3-6-10-23/h3-16,22H,17-20H2,1-2H3,(H,30,32,34)
InChi Info:
AuxInfo=1/1/N:1,20,35,24,34,36,23,25,33,37,22,26,3,7,4,6,16,17,31,29,2,19,32,21,5,14,27,8,11,13,9,10,18,15,28,30,12/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:37cCCCCCCCCNNCSNCOCCNCCCCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s19;s19;s21;d22;s23;d24;d21s25;s18;d27;s27;s29;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N4O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1549 |
Area: | 798.16 |
Solvation: | -6.79908 |
Coulombic: | -52.2656 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.64 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.8 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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