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Chemical ID: 6019650
Chemical ID:
6019650
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-isobutylamino-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CNCC(C)C
InChi [?]:
InChI=1/C20H26N2O3S/c1-14(2)9-21-10-20(23)22(12-19-15(3)6-7-26-19)11-16-4-5-17-18(8-16)25-13-24-17/h4-8,14,21H,9-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:25,26,1,11,12,3,4,15,23,21,9,7,17,24,2,10,13,14,6,19,22,8,20,18,16,5/E:(1,2)/rA:26nCCCCSCCNCCCCCCCOCOCOCNCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4597 |
Area: | 595.171 |
Solvation: | -4.41955 |
Coulombic: | -42.8758 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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