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Chemical ID: 6026310
Chemical ID:
6026310
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(ethylcarbamoyl-isobutyl-amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC(C)C)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C
InChi [?]:
InChI=1/C25H37N3O4S/c1-7-26-25(30)28(15-18(2)3)17-24(29)27(16-23-19(4)11-13-33-23)12-10-20-8-9-21(31-5)22(14-20)32-6/h8-9,11,13-14,18H,7,10,12,15-17H2,1-6H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,9,10,33,26,24,2,18,19,16,30,15,31,22,7,27,11,8,29,17,20,21,28,12,4,3,14,6,13,5,25,23,32/E:(2,3)/rA:33nCCNCONCCCCCCONCCCCCCCCOCOCCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8;s6;s11;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s14;s27;d28;s29;d30;s28s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H37N3O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0428 |
Area: | 731.07 |
Solvation: | -7.23395 |
Coulombic: | -61.9577 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 475.645 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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