Chemical ID: 5920859

Cc1ccccc1C(=O)N(CCCOC)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C
Chemical ID:
5920859
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)N(CCCOC)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C
InChi [?]:
InChI=1/C28H32N2O5S/c1-20-7-4-5-8-23(20)28(32)29(12-6-13-33-3)18-27(31)30(17-26-21(2)11-14-36-26)16-22-9-10-24-25(15-22)35-19-34-24/h4-5,7-11,14-15H,6,12-13,16-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,15,4,5,12,3,6,22,23,33,11,13,34,26,20,30,16,28,2,32,21,7,24,25,31,17,8,10,19,18,9,14,29,27,35/rA:36nCCCCCCCCONCCCOCCCONCCCCCCCOCOCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s13;s14;s10;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;s19;s30;d31;s32;d33;s31s34;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H32N2O5S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:11.3331
Area:716.653
Solvation:-6.58317
Coulombic:-59.6995
Bond Count [?]
All:39
Single:29
Double:10
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:508.63
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.87
LogP (Chemaxon):3.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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