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Chemical ID: 6024271
Chemical ID:
6024271
Name [?]:
N-allyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-methyl-propanamide
SMILES [?]:
Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC=C)C(=O)C(C)C
InChi [?]:
InChI=1/C25H34N2O4S/c1-7-12-27(25(29)18(2)3)17-24(28)26(16-23-19(4)11-14-32-23)13-10-20-8-9-21(30-5)22(15-20)31-6/h7-9,11,14-15,18H,1,10,12-13,16-17H2,2-6H3
InChi Info:
AuxInfo=1/0/N:27,31,32,1,20,18,26,12,13,10,3,25,9,4,16,7,23,30,2,11,14,15,6,21,28,8,24,22,29,19,17,5/E:(2,3)/rA:32nCCCCSCCNCCCCCCCCOCOCCOCNCCCCOCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;d26;s24;d28;s28;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82326 |
Area: | 685.884 |
Solvation: | -7.32385 |
Coulombic: | -48.5453 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 458.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.67 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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