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Chemical ID: 5386592
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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