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Chemical ID: 5559385
Chemical ID:
5559385
Name [?]:
N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-propyl]-3-methyl-benzamide
SMILES [?]:
CCc1nnc(s1)NC(=O)C(C(C)C)NC(=O)c2cccc(c2)C
InChi [?]:
InChI=1/C17H22N4O2S/c1-5-13-20-21-17(24-13)19-16(23)14(10(2)3)18-15(22)12-8-6-7-11(4)9-12/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,13,14,24,2,20,21,19,23,12,22,18,3,11,16,9,6,15,8,4,5,17,10,7/E:(2,3)/rA:24cCCCNNCSNCOCCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;s12;s12;s11;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0763 |
Area: | 572.286 |
Solvation: | -3.2309 |
Coulombic: | -48.1247 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 346.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.55 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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