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Chemical ID: 6024449
Chemical ID:
6024449
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCCC3)C(=O)c4cccs4
InChi [?]:
InChI=1/C26H30FN3O2S2/c1-20-10-16-34-24(20)18-30(17-21-6-8-22(27)9-7-21)25(31)19-29(14-13-28-11-2-3-12-28)26(32)23-5-4-15-33-23/h4-10,15-16H,2-3,11-14,17-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,26,32,31,11,15,12,14,3,24,27,22,21,33,4,9,7,19,2,10,13,30,6,17,28,16,23,20,8,18,29,34,5/E:(2,3)(6,7)(8,9)(11,12)/rA:34nCCCCSCCNCCCCCCCFCOCNCCNCCCCCOCCCCS/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;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30FN3O2S2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3915 |
Area: | 675.084 |
Solvation: | -4.48557 |
Coulombic: | -45.2651 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.666 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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