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Chemical ID: 3940715
Chemical ID:
3940715
Name [?]:
N-allyl-N-[cyclopentylcarbamoyl-(4-fluorophenyl)-methyl]-thiadiazole-4-carboxamide
SMILES [?]:
C=CCN(C(c1ccc(cc1)F)C(=O)NC2CCCC2)C(=O)c3csnn3
InChi [?]:
InChI=1/C19H21FN4O2S/c1-2-11-24(19(26)16-12-27-23-22-16)17(13-7-9-14(20)10-8-13)18(25)21-15-5-3-4-6-15/h2,7-10,12,15,17H,1,3-6,11H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,7,11,8,10,3,24,6,9,16,23,5,13,21,12,15,27,26,4,14,22,25/E:(3,4)(5,6)(7,8)(9,10)/rA:27cCCCNCCCCCCCFCONCCCCCCOCCSNN/rB:d1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s5;d13;s13;s15;s16;s17;s18;s16s19;s4;d21;s21;d23;s24;s25;s23d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21FN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6007 |
Area: | 566.331 |
Solvation: | -3.55757 |
Coulombic: | -47.8989 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.46 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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