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Chemical ID: 5916781
Chemical ID:
5916781
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(3-ethoxypropyl)cyclopropanecarboxamide
SMILES [?]:
CCOCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CC3
InChi [?]:
InChI=1/C26H36N2O5S/c1-4-33-15-6-13-28(26(30)21-9-10-21)19-25(29)27(18-22-7-5-16-34-22)14-12-20-8-11-23(31-2)24(17-20)32-3/h5,7-8,11,16-17,21H,4,6,9-10,12-15,18-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,2,27,5,26,15,33,34,16,13,6,12,4,28,19,24,8,14,32,25,17,18,9,30,11,7,10,31,22,20,3,29/E:(9,10)/rA:34nCCOCCCNCCONCCCCCCCCOCOCCCCCCSCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s11;s24;d25;s26;d27;s25s28;s7;d30;s30;s32;s32s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N2O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0322 |
Area: | 783.981 |
Solvation: | -8.56736 |
Coulombic: | -55.012 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 488.641 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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