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Chemical ID: 6024738
Chemical ID:
6024738
Name [?]:
N-cyclohexyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-phenyl-prop-2-enamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(C3CCCCC3)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C30H33FN2O2S/c1-23-18-19-36-28(23)21-32(20-25-12-15-26(31)16-13-25)30(35)22-33(27-10-6-3-7-11-27)29(34)17-14-24-8-4-2-5-9-24/h2,4-5,8-9,12-19,27H,3,6-7,10-11,20-22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,34,24,33,35,23,25,32,36,22,26,11,15,30,12,14,29,3,4,9,7,19,2,31,10,13,21,6,27,17,16,8,20,28,18,5/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:36nCCCCSCCNCCCCCCCFCOCNCCCCCCCOCCCCCCCC/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;s21s25;s20;d27;s27;w29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H33FN2O2S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.722 |
Area: | 704.436 |
Solvation: | -4.88891 |
Coulombic: | -40.6948 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 504.66 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.77 |
LogP (Chemaxon): | 6.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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