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Chemical ID: 6007567
Chemical ID:
6007567
Name [?]:
4-butoxy-N-isopentyl-N-[(5-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2ncc(s2)C
InChi [?]:
InChI=1/C22H31N3O3S/c1-5-6-13-28-19-9-7-18(8-10-19)21(27)25(12-11-16(2)3)15-20(26)24-22-23-14-17(4)29-22/h7-10,14,16H,5-6,11-13,15H2,1-4H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,18,19,29,2,3,8,10,7,11,16,15,4,26,20,17,27,9,6,21,12,24,25,23,14,22,13,5,28/E:(2,3)(7,8)(9,10)/rA:29nCCCCOCCCCCCCONCCCCCCCONCNCCSC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s17;s14;s20;d21;s21;s23;d24;s25;d26;s24s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0399 |
Area: | 691.628 |
Solvation: | -5.25082 |
Coulombic: | -50.8429 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 417.566 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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