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Chemical ID: 5921138
Chemical ID:
5921138
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-methoxy-N-(2-methylbutyl)benzamide
SMILES [?]:
CCC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C29H34N2O5S/c1-5-20(2)15-31(29(33)23-7-9-24(34-4)10-8-23)18-28(32)30(17-27-21(3)12-13-37-27)16-22-6-11-25-26(14-22)36-19-35-25/h6-14,20H,5,15-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,27,37,2,13,31,35,32,34,14,24,25,17,5,11,21,7,19,3,23,12,30,33,15,16,22,8,28,10,6,9,29,36,20,18,26/E:(7,8)(9,10)/rA:37cCCCCCNCCONCCCCCCCOCOCCCCCSCCOCCCCCCOC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s23;s6;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N2O5S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0221 |
Area: | 732.607 |
Solvation: | -6.29308 |
Coulombic: | -59.2309 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 522.657 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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