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Chemical ID: 5984524
Chemical ID:
5984524
Name [?]:
N-butyl-N'-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
CCCCNC(=O)N1CCCC1C(=O)Nc2nnc(s2)c3cccc(c3)OC
InChi [?]:
InChI=1/C19H25N5O3S/c1-3-4-10-20-19(26)24-11-6-9-15(24)16(25)21-18-23-22-17(28-18)13-7-5-8-14(12-13)27-2/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3,(H,20,26)(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,2,3,23,10,22,24,11,4,9,26,21,25,12,13,19,16,6,5,15,18,17,8,14,7,27,20/rA:28cCCCCNCONCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5202 |
Area: | 655.41 |
Solvation: | -5.86508 |
Coulombic: | -62.3421 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.5 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.29 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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