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Chemical ID: 6024888
Chemical ID:
6024888
Name [?]:
2-fluoro-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCCOC)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C26H28F2N2O3S/c1-19-12-15-34-24(19)17-30(16-20-8-10-21(27)11-9-20)25(31)18-29(13-5-14-33-2)26(32)22-6-3-4-7-23(22)28/h3-4,6-12,15H,5,13-14,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,30,31,22,29,32,11,15,12,14,3,21,23,4,9,7,19,2,10,13,28,33,6,17,26,16,34,20,8,18,27,24,5/E:(8,9)(10,11)/rA:34nCCCCSCCNCCCCCCCFCOCNCCCOCCOCCCCCCF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;s20;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28F2N2O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24639 |
Area: | 665.505 |
Solvation: | -7.39122 |
Coulombic: | -49.8189 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.575 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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