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Chemical ID: 6025529
Chemical ID:
6025529
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]cyclopropanecarboxamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)C3CC3
InChi [?]:
InChI=1/C26H36N2O4S/c1-5-6-13-28(26(30)21-8-9-21)18-25(29)27(17-24-19(2)12-15-33-24)14-11-20-7-10-22(31-3)23(16-20)32-4/h7,10,12,15-16,21H,5-6,8-9,11,13-14,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,21,19,2,3,13,32,33,14,11,25,4,10,26,17,22,6,24,12,31,15,16,23,7,29,9,5,8,30,20,18,27/E:(8,9)/rA:33nCCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s24;s5;d29;s29;s31;s31s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.604 |
Area: | 741.467 |
Solvation: | -6.93267 |
Coulombic: | -48.0385 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 472.641 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.07 |
LogP (Chemaxon): | 3.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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