Chemical ID: 5337148

Cc1ccc(cc1)C=C(C#N)C(=O)Nc2nc3c(s2)CN(CC3)Cc4ccccc4
Chemical ID:
5337148
Name [?]:
N-(4-benzyl-7-thia-4,9-diazabicyclo[4.3.0]nona-8,10-dien-8-yl)-2-cyano-3-(p-tolyl)prop-2-enamide
SMILES [?]:
Cc1ccc(cc1)C=C(C#N)C(=O)Nc2nc3c(s2)CN(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C24H22N4OS/c1-17-7-9-18(10-8-17)13-20(14-25)23(29)27-24-26-21-11-12-28(16-22(21)30-24)15-19-5-3-2-4-6-19/h2-10,13H,11-12,15-16H2,1H3,(H,26,27,29)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,30,3,7,4,6,23,22,8,10,24,20,2,5,25,9,17,18,12,15,11,16,14,21,13,19/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCCCCCCCCCNCONCNCCSCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;t10;s9;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;s17s22;s21;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22N4OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.9492
Area:658.172
Solvation:-3.50506
Coulombic:-36.9421
Bond Count [?]
All:33
Single:22
Double:10
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:414.524
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.18
LogP (Chemaxon):4.74

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Descriptor Annotations

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