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Chemical ID: 6003182
Chemical ID:
6003182
Name [?]:
4-butoxy-N-(3-dimethylaminopropyl)-N-[(4-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N(CCCN(C)C)CC(=O)Nc2nc(cs2)C
InChi [?]:
InChI=1/C22H32N4O3S/c1-5-6-14-29-19-10-8-18(9-11-19)21(28)26(13-7-12-25(3)4)15-20(27)24-22-23-17(2)16-30-22/h8-11,16H,5-7,12-15H2,1-4H3,(H,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,30,19,20,2,3,16,8,10,7,11,17,15,4,21,28,27,9,6,22,12,25,26,24,18,14,23,13,5,29/E:(3,4)(8,9)(10,11)/rA:30nCCCCOCCCCCCCONCCCNCCCCONCNCCSC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s18;s18;s14;s21;d22;s22;s24;d25;s26;d27;s25s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32N4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1877 |
Area: | 709.313 |
Solvation: | -5.54514 |
Coulombic: | -54.9538 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 432.581 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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