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Chemical ID: 6004423
Chemical ID:
6004423
Name [?]:
3-chloro-2,2-dimethyl-N-[1-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]propanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C)NC(=O)C(C)(C)CCl
InChi [?]:
InChI=1/C17H21ClN4O2S/c1-10-5-7-12(8-6-10)14-21-22-16(25-14)20-13(23)11(2)19-15(24)17(3,4)9-18/h5-8,11H,9H2,1-4H3,(H,19,24)(H,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,17,22,23,3,7,4,6,24,2,16,5,14,8,19,11,21,25,18,13,9,10,15,20,12/E:(3,4)(5,6)(7,8)/rA:25cCCCCCCCCNNCSNCOCCNCOCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s16;s18;d19;s19;s21;s21;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21ClN4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7767 |
Area: | 608.702 |
Solvation: | -3.44082 |
Coulombic: | -47.9186 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.893 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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