Chemical ID: 6023245

Cc1ccc(cc1)C(=O)N(CC=C)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4
Chemical ID:
6023245
Name [?]:
N-allyl-N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC=C)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4
InChi [?]:
InChI=1/C26H26N2O4S/c1-3-12-27(26(30)21-9-6-19(2)7-10-21)17-25(29)28(16-22-5-4-13-33-22)15-20-8-11-23-24(14-20)32-18-31-23/h3-11,13-14H,1,12,15-18H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,31,30,3,7,20,4,6,21,11,32,24,18,28,14,26,2,19,5,29,22,23,15,8,10,17,16,9,27,25,33/E:(6,7)(9,10)/rA:33nCCCCCCCCONCCCCCONCCCCCCCOCOCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s10;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H26N2O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:11.2341
Area:646.296
Solvation:-4.92327
Coulombic:-54.0454
Bond Count [?]
All:36
Single:25
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:462.562
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.17
LogP (Chemaxon):4.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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