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Chemical ID: 6025296
Chemical ID:
6025296
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-methoxy-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C27H32N2O3S/c1-5-21(3)29(27(31)23-12-9-13-24(16-23)32-4)19-26(30)28(17-22-10-7-6-8-11-22)18-25-20(2)14-15-33-25/h6-16,21H,5,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,4,33,2,14,13,15,28,12,16,27,29,20,21,31,10,17,6,19,3,11,26,30,18,7,24,9,5,8,25,32,22/E:(7,8)(10,11)/rA:33cCCCCNCCONCCCCCCCCCCCCSCCOCCCCCCOC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s19;s5;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2495 |
Area: | 672.836 |
Solvation: | -4.57143 |
Coulombic: | -44.4365 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.621 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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