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Chemical ID: 5983836
Chemical ID:
5983836
Name [?]:
2-methoxy-N-[2-methyl-1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]butyl]-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)C)NC(=O)c3ccccc3OC
InChi [?]:
InChI=1/C23H26N4O3S/c1-5-15(3)19(24-20(28)17-11-6-7-12-18(17)30-4)21(29)25-23-27-26-22(31-23)16-10-8-9-14(2)13-16/h6-13,15,19H,5H2,1-4H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,20,4,31,2,26,27,16,17,15,25,28,19,18,3,14,24,29,5,22,6,12,9,21,8,11,10,23,7,30,13/rA:31cCCCCCCONCNNCSCCCCCCCNCOCCCCCCOC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.863 |
Area: | 678.184 |
Solvation: | -5.09163 |
Coulombic: | -56.2287 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.544 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.45 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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