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Chemical ID: 6004618
Chemical ID:
6004618
Name [?]:
3-methyl-N-[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]-2-(p-tolylcarbamoylamino)butanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)NC(C(C)C)C(=O)Nc2nnc(s2)c3cccc(c3)C
InChi [?]:
InChI=1/C22H25N5O2S/c1-13(2)18(24-21(29)23-17-10-8-14(3)9-11-17)19(28)25-22-27-26-20(30-22)16-7-5-6-15(4)12-16/h5-13,18H,1-4H3,(H2,23,24,29)(H,25,27,28)
InChi Info:
AuxInfo=1/1/N:14,15,1,30,26,27,25,3,7,4,6,29,13,2,28,24,5,12,16,22,9,19,8,11,18,21,20,17,10,23/E:(1,2)(8,9)(10,11)/rA:30cCCCCCCCNCONCCCCCONCNNCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s13;s12;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3171 |
Area: | 673.253 |
Solvation: | -3.51418 |
Coulombic: | -62.1227 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.532 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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