Chemical ID: 5992335

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)F)NC(=O)c3ccccc3OC
Chemical ID:
5992335
Name [?]:
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-2-methoxy-benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)F)NC(=O)c3ccccc3OC
InChi [?]:
InChI=1/C22H23FN4O3S/c1-4-13(2)18(24-19(28)16-7-5-6-8-17(16)30-3)20(29)25-22-27-26-21(31-22)14-9-11-15(23)12-10-14/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,31,2,26,27,25,28,15,19,16,18,3,14,17,24,29,5,22,6,12,9,20,21,8,11,10,23,7,30,13/E:(9,10)(11,12)/rA:31cCCCCCCONCNNCSCCCCCCFNCOCCCCCCOC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23FN4O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:10.7131
Area:671.593
Solvation:-6.07671
Coulombic:-59.1948
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:442.508
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:5.18
LogP (Chemaxon):3.93

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Descriptor Annotations

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