Chemical ID: 5452817

CC(C(=O)NCc1ccc2c(c1)OCO2)NCc3cccs3
Chemical ID:
5452817
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(2-thienylmethylamino)propanamide
SMILES [?]:
CC(C(=O)NCc1ccc2c(c1)OCO2)NCc3cccs3
InChi [?]:
InChI=1/C16H18N2O3S/c1-11(17-9-13-3-2-6-22-13)16(19)18-8-12-4-5-14-15(7-12)21-10-20-14/h2-7,11,17H,8-10H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,20,19,8,9,21,12,6,17,14,2,7,18,10,11,3,16,5,4,15,13,22/rA:22cCCCONCCCCCCCOCONCCCCCS/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10s14;s2;s16;s17;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H18N2O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:9.11208
Area:543.295
Solvation:-4.47029
Coulombic:-47.0124
Bond Count [?]
All:24
Single:18
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:318.392
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.76
LogP (Chemaxon):1.91

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Descriptor Annotations

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