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Chemical ID: 5921091
Chemical ID:
5921091
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-ethoxypropyl)-2-methyl-propanamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)C(C)C
InChi [?]:
InChI=1/C25H34N2O5S/c1-5-30-11-6-10-26(25(29)18(2)3)16-24(28)27(15-23-19(4)9-12-33-23)14-20-7-8-21-22(13-20)32-17-31-21/h7-9,12-13,18H,5-6,10-11,14-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,33,28,2,5,14,15,25,6,4,26,18,12,22,8,20,31,24,13,16,17,23,9,29,7,11,10,30,3,21,19,27/E:(2,3)/rA:33nCCOCCCNCCONCCCCCCCOCOCCCCCSCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s11;s22;d23;s24;d25;s23s26;s24;s7;d29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0009 |
Area: | 707.58 |
Solvation: | -6.68856 |
Coulombic: | -57.0942 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 474.614 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.69 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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