Chemical ID: 5386854

COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCCCC4
Chemical ID:
5386854
Name [?]:
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(1-piperidyl)phenyl]-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCCCC4
InChi [?]:
InChI=1/C21H24N6O2S/c1-29-19-11-9-18(10-12-19)27-21(23-24-25-27)30-15-20(28)22-16-5-7-17(8-6-16)26-13-3-2-4-14-26/h5-12H,2-4,13-15H2,1H3,(H,22,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,20,24,21,23,5,7,4,8,26,30,15,19,22,6,3,16,10,18,11,12,13,25,9,17,2,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCOCCCCCCNCNNNSCCONCCCCCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N6O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.7755
Area:656.495
Solvation:-4.63685
Coulombic:-39.633
Bond Count [?]
All:33
Single:24
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:424.521
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.8
LogP (Chemaxon):3.98

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Descriptor Annotations

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