Chemical ID: 7290735

CCCn1c2c(c(nc(n2)C(C)C)SCC(=O)Nc3ccccc3)c(=O)n(c1=O)C
Chemical ID:
7290735
Name [?]:
2-[(3-isopropyl-8-methyl-7,9-dioxo-10-propyl-2,4,8,10-tetrazabicyclo[4.4.0]deca-1,3,5-trien-5-yl)sulfanyl]-N-phenyl-acetamide
SMILES [?]:
CCCn1c2c(c(nc(n2)C(C)C)SCC(=O)Nc3ccccc3)c(=O)n(c1=O)C
InChi [?]:
InChI=1/C21H25N5O3S/c1-5-11-26-18-16(20(28)25(4)21(26)29)19(24-17(23-18)13(2)3)30-12-15(27)22-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,12,13,30,2,22,21,23,20,24,3,15,11,19,16,6,9,5,7,25,28,18,10,8,27,4,17,26,29,14/E:(2,3)(7,8)(9,10)/rA:30nCCCNCCCNCNCCCSCCONCCCCCCCONCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s11;s7;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s6;d25;s25;s4s27;d28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N5O3S
All Atoms:55
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.4925
Area:652.753
Solvation:-3.82628
Coulombic:-66.5977
Bond Count [?]
All:32
Single:23
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:427.521
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.15
LogP (Chemaxon):4.97

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