Chemical ID: 5926710

CC(c1ccccc1)N(CCC(=O)Nc2nnc(s2)c3cccc(c3)OC)C(=O)c4ccccc4F
Chemical ID:
5926710
Name [?]:
2-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-(1-phenylethyl)benzamide
SMILES [?]:
CC(c1ccccc1)N(CCC(=O)Nc2nnc(s2)c3cccc(c3)OC)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C27H25FN4O3S/c1-18(19-9-4-3-5-10-19)32(26(34)22-13-6-7-14-23(22)28)16-15-24(33)29-27-31-30-25(36-27)20-11-8-12-21(17-20)35-2/h3-14,17-18H,15-16H2,1-2H3,(H,29,31,33)
InChi Info:
AuxInfo=1/1/N:1,27,6,5,7,32,33,22,4,8,21,23,31,34,11,10,25,2,3,20,24,30,35,12,18,28,15,36,14,17,16,9,13,29,26,19/E:(4,5)(9,10)/rA:36cCCCCCCCCNCCCONCNNCSCCCCCCOCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s24;s26;s9;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25FN4O3S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.7441
Area:733.975
Solvation:-6.60524
Coulombic:-54.66
Bond Count [?]
All:39
Single:26
Double:13
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:504.577
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.96
LogP (Chemaxon):4.75

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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