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Chemical ID: 6024370
Chemical ID:
6024370
Name [?]:
3,5-dichloro-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC(C)C)C(=O)c3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C26H27Cl2FN2O2S/c1-17(2)13-31(26(33)20-10-21(27)12-22(28)11-20)16-25(32)30(15-24-18(3)8-9-34-24)14-19-4-6-23(29)7-5-19/h4-12,17H,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,11,15,12,14,3,4,28,32,30,21,9,7,19,22,2,10,27,29,31,13,6,17,25,34,33,16,8,20,18,26,5/E:(1,2)(4,5)(6,7)(10,11)(21,22)(27,28)/rA:34nCCCCSCCNCCCCCCCFCOCNCCCCCOCCCCCCClCl/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s22;s20;d25;s25;s27;d28;s29;d30;d27s31;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27Cl2FN2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8639 |
Area: | 675.162 |
Solvation: | -4.01516 |
Coulombic: | -41.0044 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 521.475 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.99 |
LogP (Chemaxon): | 6.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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