Chemical ID: 6019631

c1cc(sc1)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC4CC4
Chemical ID:
6019631
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-cyclopropylamino-N-(2-thienylmethyl)acetamide
SMILES [?]:
c1cc(sc1)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC4CC4
InChi [?]:
InChI=1/C18H20N2O3S/c21-18(9-19-14-4-5-14)20(11-15-2-1-7-24-15)10-13-3-6-16-17(8-13)23-12-22-16/h1-3,6-8,14,19H,4-5,9-12H2
InChi Info:
AuxInfo=1/0/N:1,2,10,23,24,11,5,14,20,8,6,16,9,22,3,12,13,18,21,7,19,17,15,4/E:(4,5)/rA:24nCCCSCCNCCCCCCCOCOCOCNCCC/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s7;d18;s18;s20;s21;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20N2O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.40521
Area:561.125
Solvation:-4.62291
Coulombic:-41.97
Bond Count [?]
All:27
Single:21
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:344.429
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.92
LogP (Chemaxon):2.01

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Descriptor Annotations

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