Chemical ID: 6022897

CCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(C)C
Chemical ID:
6022897
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-butanamide
SMILES [?]:
CCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(C)C
InChi [?]:
InChI=1/C22H28N2O4S/c1-4-6-21(25)24(16(2)3)14-22(26)23(13-18-7-5-10-29-18)12-17-8-9-19-20(11-17)28-15-27-19/h5,7-11,16H,4,6,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,24,3,23,13,14,25,17,11,21,7,19,27,12,22,15,16,4,8,10,6,5,9,20,18,26/E:(2,3)/rA:29nCCCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28N2O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.637
Area:628.875
Solvation:-5.08485
Coulombic:-49.7888
Bond Count [?]
All:31
Single:24
Double:7
Rotors:11
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:416.535
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.11
LogP (Chemaxon):3.06

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Descriptor Annotations

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