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Chemical ID: 6024473
Chemical ID:
6024473
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclopentanecarboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCCC3)C(=O)C4CCCC4
InChi [?]:
InChI=1/C27H36FN3O2S/c1-21-12-17-34-25(21)19-31(18-22-8-10-24(28)11-9-22)26(32)20-30(16-15-29-13-4-5-14-29)27(33)23-6-2-3-7-23/h8-12,17,23H,2-7,13-16,18-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,32,33,25,26,31,34,11,15,12,14,3,24,27,22,21,4,9,7,19,2,10,30,13,6,17,28,16,23,20,8,18,29,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:34nCCCCSCCNCCCCCCCFCOCNCCNCCCCCOCCCCC/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;s25;s23s26;s20;d28;s28;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H36FN3O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6061 |
Area: | 699.288 |
Solvation: | -4.87614 |
Coulombic: | -42.7415 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.658 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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