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Chemical ID: 7418270
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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