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Chemical ID: 6004073
Chemical ID:
6004073
Name [?]:
2-methyl-N-[2-methyl-1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]propyl]-benzamide
SMILES [?]:
Cc1cccc(c1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)c3ccccc3C
InChi [?]:
InChI=1/C22H24N4O2S/c1-13(2)18(23-19(27)17-11-6-5-9-15(17)4)20(28)24-22-26-25-21(29-22)16-10-7-8-14(3)12-16/h5-13,18H,1-4H3,(H,23,27)(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:18,19,1,29,26,25,4,3,27,5,24,7,17,2,28,6,23,16,21,14,8,11,20,13,9,10,22,15,12/E:(1,2)/rA:29cCCCCCCCCNNCSNCOCCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9229 |
Area: | 642.8 |
Solvation: | -3.14713 |
Coulombic: | -50.5099 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.518 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.41 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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