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Chemical ID: 6019631
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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