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Chemical ID: 5928411
Chemical ID:
5928411
Name [?]:
N-isopropyl-3,5,5-trimethyl-N-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoylmethyl]hexanamide
SMILES [?]:
Cc1cccc(c1)c2nnc(s2)NC(=O)CN(C(C)C)C(=O)CC(C)CC(C)(C)C
InChi [?]:
InChI=1/C23H34N4O2S/c1-15(2)27(20(29)12-17(4)13-23(5,6)7)14-19(28)24-22-26-25-21(30-22)18-10-8-9-16(3)11-18/h8-11,15,17H,12-14H2,1-7H3,(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:19,20,1,25,28,29,30,4,3,5,7,23,26,16,18,2,24,6,14,21,8,11,27,13,9,10,17,15,22,12/E:(1,2)(5,6,7)/rA:30cCCCCCCCCNNCSNCOCNCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s18;s17;d21;s21;s23;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H34N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1914 |
Area: | 693.434 |
Solvation: | -4.1444 |
Coulombic: | -42.6925 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.608 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.68 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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