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Chemical ID: 6031151
Chemical ID:
6031151
Name [?]:
N-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]thiazole-4-carboxamide
SMILES [?]:
COc1ccc(c(c1)OC)CN(CCc2ccc(c(c2)OC)OC)Cc3nc(cs3)C(=O)NC4CC4
InChi [?]:
InChI=1/C27H33N3O5S/c1-32-21-9-6-19(24(14-21)34-3)15-30(12-11-18-5-10-23(33-2)25(13-18)35-4)16-26-29-22(17-36-26)27(31)28-20-7-8-20/h5-6,9-10,13-14,17,20H,7-8,11-12,15-16H2,1-4H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,24,10,22,16,5,35,36,4,17,14,13,20,8,11,25,29,15,6,34,3,28,18,7,19,26,31,33,27,12,32,2,23,9,21,30/E:(7,8)/rA:36cCOCCCCCCOCCNCCCCCCCCOCOCCCNCCSCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s12;s25;d26;s27;d28;s26s29;s28;d31;s31;s33;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0799 |
Area: | 793.807 |
Solvation: | -8.76529 |
Coulombic: | -61.7447 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 511.634 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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