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Chemical ID: 5920868
Chemical ID:
5920868
Name [?]:
N-allyl-N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-methoxy-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC=C)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C27H28N2O5S/c1-4-12-28(27(31)21-6-8-22(32-3)9-7-21)17-26(30)29(16-25-19(2)11-13-35-25)15-20-5-10-23-24(14-20)34-18-33-23/h4-11,13-14H,1,12,15-18H2,2-3H3
InChi Info:
AuxInfo=1/0/N:25,1,35,24,11,29,33,30,32,12,3,23,4,15,9,7,21,17,2,10,28,31,13,14,6,19,26,22,8,20,27,34,18,16,5/E:(6,7)(8,9)/rA:35nCCCCSCCNCCCCCCCOCOCOCNCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;d24;s22;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3221 |
Area: | 712.518 |
Solvation: | -6.49083 |
Coulombic: | -60.1639 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 492.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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