Chemical ID: 5366761

CC(C)(C)c1csc(n1)SCC(=O)Nc2ccc(cc2)N3CCN(CC3)CC=C
Chemical ID:
5366761
Name [?]:
N-[4-(4-allylpiperazin-1-yl)phenyl]-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
CC(C)(C)c1csc(n1)SCC(=O)Nc2ccc(cc2)N3CCN(CC3)CC=C
InChi [?]:
InChI=1/C22H30N4OS2/c1-5-10-25-11-13-26(14-12-25)18-8-6-17(7-9-18)23-20(27)16-29-21-24-19(15-28-21)22(2,3)4/h5-9,15H,1,10-14,16H2,2-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:29,1,3,4,28,16,20,17,19,27,23,25,22,26,6,11,15,18,5,12,8,2,14,9,24,21,13,7,10/E:(2,3,4)(6,7)(8,9)(11,12)(13,14)/rA:29nCCCCCCSCNSCCONCCCCCCNCCNCCCCC/rB:s1;s2;s2;s2;d5;s6;s7;s5d8;s8;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;s24;s21s25;s24;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H30N4OS2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.1576
Area:686.946
Solvation:-4.016
Coulombic:-38.7882
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:430.632
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.21
LogP (Chemaxon):5.55

Name Annotations

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Descriptor Annotations

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