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Chemical ID: 3936615
Chemical ID:
3936615
Name [?]:
N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-acetamide
SMILES [?]:
CCCN(c1nnc(s1)c2cc(c(c(c2)OC)OC)OC)C(=O)C
InChi [?]:
InChI=1/C16H21N3O4S/c1-6-7-19(10(2)20)16-18-17-15(24-16)11-8-12(21-3)14(23-5)13(9-11)22-4/h8-9H,6-7H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,24,17,21,19,2,3,15,11,22,10,14,12,13,8,5,7,6,4,23,16,20,18,9/E:(3,4)(8,9)(12,13)(21,22)/rA:24nCCCNCNNCSCCCCCCOCOCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s12;s20;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N3O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.48641 |
Area: | 560.024 |
Solvation: | -6.51418 |
Coulombic: | -41.6255 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 351.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.73 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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