Chemical ID: 5375917

COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCCC4
Chemical ID:
5375917
Name [?]:
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCCC4
InChi [?]:
InChI=1/C20H22N6O2S/c1-28-18-10-8-17(9-11-18)26-20(22-23-24-26)29-14-19(27)21-15-4-6-16(7-5-15)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,21,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,20,24,21,23,5,7,4,8,26,29,15,19,22,6,3,16,10,18,11,12,13,25,9,17,2,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCOCCCCCCNCNNNSCCONCCCCCCNCCCC/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;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N6O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.3247
Area:639.415
Solvation:-4.66066
Coulombic:-39.3594
Bond Count [?]
All:32
Single:23
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:410.494
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.44
LogP (Chemaxon):3.59

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Descriptor Annotations

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