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Chemical ID: 6004696
Chemical ID:
6004696
Name [?]:
3-methyl-2-(p-tolylcarbamoylamino)-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-butanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C22H25N5O2S/c1-13(2)18(24-21(29)23-17-11-7-15(4)8-12-17)19(28)25-22-27-26-20(30-22)16-9-5-14(3)6-10-16/h5-13,18H,1-4H3,(H2,23,24,29)(H,25,27,28)
InChi Info:
AuxInfo=1/1/N:18,19,1,30,3,7,26,28,4,6,25,29,17,2,27,5,24,16,14,8,21,11,23,20,13,9,10,15,22,12/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:30cCCCCCCCCNNCSNCOCCCCNCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2716 |
Area: | 670.481 |
Solvation: | -3.49042 |
Coulombic: | -62.1875 |
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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