Chemical ID: 5386592

c1ccc(c(c1)c2nnc(n2C3CCCC3)SCC(=O)Nc4c(c5c(s4)CCCC5)C#N)F
Chemical ID:
5386592
Name [?]:
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1ccc(c(c1)c2nnc(n2C3CCCC3)SCC(=O)Nc4c(c5c(s4)CCCC5)C#N)F
InChi [?]:
InChI=1/C24H24FN5OS2/c25-19-11-5-3-10-17(19)22-28-29-24(30(22)15-7-1-2-8-15)32-14-21(31)27-23-18(13-26)16-9-4-6-12-20(16)33-23/h3,5,10-11,15H,1-2,4,6-9,12,14H2,(H,27,31)
InChi Info:
AuxInfo=1/1/N:14,15,1,29,2,28,13,16,30,6,3,27,31,18,12,24,5,23,4,25,19,7,22,10,33,32,21,8,9,11,20,17,26/E:(1,2)(7,8)/rA:33nCCCCCCCNNCNCCCCCSCCONCCCCSCCCCCNF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s12;s13;s14;s12s15;s10;s17;s18;d19;s19;s21;d22;s23;d24;s22s25;s25;s27;s28;s24s29;s23;t31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H24FN5OS2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.2628
Area:700.155
Solvation:-4.24103
Coulombic:-40.5206
Bond Count [?]
All:37
Single:28
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:481.611
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.82
LogP (Chemaxon):4.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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