Chemical ID: 7418270

Cc1ccccc1n2c(nnn2)SC(C)C(=O)Nc3ccc(cc3)N4CCN(CC4)C
Chemical ID:
7418270
Name [?]:
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(o-tolyl)tetrazol-5-yl]sulfanyl-propanamide
SMILES [?]:
Cc1ccccc1n2c(nnn2)SC(C)C(=O)Nc3ccc(cc3)N4CCN(CC4)C
InChi [?]:
InChI=1/C22H27N7OS/c1-16-6-4-5-7-20(16)29-22(24-25-26-29)31-17(2)21(30)23-18-8-10-19(11-9-18)28-14-12-27(3)13-15-28/h4-11,17H,12-15H2,1-3H3,(H,23,30)
InChi Info:
AuxInfo=1/1/N:1,15,31,4,5,3,6,20,24,21,23,27,29,26,30,2,14,19,22,7,16,9,18,10,11,12,28,25,8,17,13/E:(8,9)(10,11)(12,13)(14,15)/rA:31cCCCCCCCNCNNNSCCCONCCCCCCNCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s9;s13;s14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27N7OS
All Atoms:58
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:13.1239
Area:665.202
Solvation:-3.50614
Coulombic:-38.8452
Bond Count [?]
All:34
Single:25
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:437.562
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.18
LogP (Chemaxon):4.32

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Descriptor Annotations

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