Chemical ID: 6007567

CCCCOc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2ncc(s2)C
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

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Descriptor Annotations

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