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Chemical ID: 5915026
Chemical ID:
5915026
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(3-methoxypropyl)-3-methyl-butanamide
SMILES [?]:
CC(C)CC(=O)N(CCCOC)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2
InChi [?]:
InChI=1/C26H38N2O5S/c1-20(2)16-25(29)27(12-7-14-31-3)19-26(30)28(18-22-8-6-15-34-22)13-11-21-9-10-23(32-4)24(17-21)33-5/h6,8-10,15,17,20H,7,11-14,16,18-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,12,28,26,32,9,31,20,21,18,8,17,10,33,4,24,29,13,2,19,30,22,23,5,14,7,16,6,15,11,27,25,34/E:(1,2)/rA:34nCCCCCONCCCOCCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s11;s7;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s16;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H38N2O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5265 |
Area: | 770.359 |
Solvation: | -8.73253 |
Coulombic: | -54.8739 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 490.656 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.87 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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