Chemical ID: 5944001

CCCCc1ccc(cc1)C(=O)N(CCC(C)C)Cc2nc(cs2)C(=O)OC
Chemical ID:
5944001
Name [?]:
methyl 2-[[(4-butylbenzoyl)-isopentyl-amino]methyl]thiazole-4-carboxylate
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC(C)C)Cc2nc(cs2)C(=O)OC
InChi [?]:
InChI=1/C22H30N2O3S/c1-5-6-7-17-8-10-18(11-9-17)21(25)24(13-12-16(2)3)14-20-23-19(15-28-20)22(26)27-4/h8-11,15-16H,5-7,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,18,28,2,3,4,6,10,7,9,15,14,19,23,16,5,8,22,20,11,25,21,13,12,26,27,24/E:(2,3)(8,9)(10,11)/rA:28nCCCCCCCCCCCONCCCCCCCNCCSCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s21;d22;s20s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H30N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.7798
Area:668.264
Solvation:-2.92681
Coulombic:-46.3063
Bond Count [?]
All:29
Single:22
Double:7
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:402.551
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.64
LogP (Chemaxon):4.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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