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Chemical ID: 5984425
Chemical ID:
5984425
Name [?]:
3-methyl-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-2-(tert-butylcarbamoylamino)pentanamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)C)NC(=O)NC(C)(C)C
InChi [?]:
InChI=1/C20H29N5O2S/c1-7-13(3)15(21-18(27)23-20(4,5)6)16(26)22-19-25-24-17(28-19)14-10-8-12(2)9-11-14/h8-11,13,15H,7H2,1-6H3,(H2,21,23,27)(H,22,25,26)
InChi Info:
AuxInfo=1/1/N:1,20,4,26,27,28,2,16,18,15,19,17,3,14,5,6,12,22,9,25,21,8,24,11,10,7,23,13/E:(4,5,6)(8,9)(10,11)/rA:28cCCCCCCONCNNCSCCCCCCCNCONCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29N5O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.0824 |
Area: | 648.169 |
Solvation: | -3.12187 |
Coulombic: | -62.275 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.543 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.76 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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