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Chemical ID: 6024433
Chemical ID:
6024433
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILES [?]:
CCCCC(=O)N(CCN1CCCC1)CC(=O)N(Cc2ccc(cc2)F)Cc3c(ccs3)C
InChi [?]:
InChI=1/C26H36FN3O2S/c1-3-4-7-25(31)29(16-15-28-13-5-6-14-28)20-26(32)30(19-24-21(2)12-17-33-24)18-22-8-10-23(27)11-9-22/h8-12,17H,3-7,13-16,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,3,12,13,4,21,25,22,24,30,11,14,9,8,31,19,27,15,29,20,23,28,5,16,26,10,7,18,6,17,32/E:(5,6)(8,9)(10,11)(13,14)/rA:33nCCCCCONCCNCCCCCCONCCCCCCCFCCCCCSC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s11;s12;s10s13;s7;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;d28;s29;d30;s28s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36FN3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.117 |
Area: | 726.143 |
Solvation: | -5.03661 |
Coulombic: | -42.6959 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 473.647 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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