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Chemical ID: 5940698
Chemical ID:
5940698
Name [?]:
2-[[(4-chlorobenzoyl)-propyl-amino]methyl]-N-propyl-thiazole-4-carboxamide
SMILES [?]:
CCCNC(=O)c1csc(n1)CN(CCC)C(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C18H22ClN3O2S/c1-3-9-20-17(23)15-12-25-16(21-15)11-22(10-4-2)18(24)13-5-7-14(19)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,20,24,21,23,3,14,12,8,19,22,7,10,5,17,25,4,11,13,6,18,9/E:(5,6)(7,8)/rA:25nCCCNCOCCSCNCNCCCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;s7d10;s10;s12;s13;s14;s15;s13;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6969 |
Area: | 613.511 |
Solvation: | -2.64084 |
Coulombic: | -47.9229 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 379.905 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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