Chemical ID: 4805698

Cc1cccc(c1)NC(=O)CSc2cc(nc3n2ncc3c4ccccc4)C
Chemical ID:
4805698
Name [?]:
2-[(3-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CSc2cc(nc3n2ncc3c4ccccc4)C
InChi [?]:
InChI=1/C22H20N4OS/c1-15-7-6-10-18(11-15)25-20(27)14-28-21-12-16(2)24-22-19(13-23-26(21)22)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,28,25,24,26,4,3,23,27,5,7,14,20,11,2,15,22,6,21,9,13,17,19,16,8,18,10,12/E:(4,5)(8,9)/rA:28nCCCCCCCNCOCSCCCNCNNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s16;s13s17;s18;d19;d17s20;s21;s22;d23;s24;d25;d22s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1357
Area:613.459
Solvation:-3.2008
Coulombic:-32.7868
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:388.487
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.97
LogP (Chemaxon):4.6

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Descriptor Annotations

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