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Chemical ID: 6007200
Chemical ID:
6007200
Name [?]:
4-butyl-N-(3-ethoxypropyl)-N-[(4-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCCOCC)CC(=O)Nc2nc(cs2)C
InChi [?]:
InChI=1/C22H31N3O3S/c1-4-6-8-18-9-11-19(12-10-18)21(27)25(13-7-14-28-5-2)15-20(26)24-22-23-17(3)16-29-22/h9-12,16H,4-8,13-15H2,1-3H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,19,29,2,18,3,15,4,6,10,7,9,14,16,20,27,26,5,8,21,11,24,25,23,13,22,12,17,28/E:(9,10)(11,12)/rA:29nCCCCCCCCCCCONCCCOCCCCONCNCCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s17;s18;s13;s20;d21;s21;s23;d24;s25;d26;s24s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3251 |
Area: | 700.78 |
Solvation: | -5.19442 |
Coulombic: | -51.6516 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 417.566 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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