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Chemical ID: 6003228
Chemical ID:
6003228
Name [?]:
4-butyl-N-isopentyl-N-[(4-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2nc(cs2)C
InChi [?]:
InChI=1/C22H31N3O2S/c1-5-6-7-18-8-10-19(11-9-18)21(27)25(13-12-16(2)3)14-20(26)24-22-23-17(4)15-28-22/h8-11,15-16H,5-7,12-14H2,1-4H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,17,18,28,2,3,4,6,10,7,9,15,14,19,26,16,25,5,8,20,11,23,24,22,13,21,12,27/E:(2,3)(8,9)(10,11)/rA:28nCCCCCCCCCCCONCCCCCCCONCNCCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s20;s22;d23;s24;d25;s23s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0271 |
Area: | 669.882 |
Solvation: | -3.71998 |
Coulombic: | -44.7182 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 401.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.33 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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