Chemical ID: 4898966

CC(CO)Nc1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCCC4)ncn1
Chemical ID:
4898966
Name [?]:
None
SMILES [?]:
CC(CO)Nc1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCCC4)ncn1
InChi [?]:
InChI=1/C20H25N5O2S/c1-12(10-26)23-18-17-16(21-11-22-18)15-13-4-2-3-5-14(13)19(24-20(15)28-17)25-6-8-27-9-7-25/h11-12,26H,2-10H2,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,17,21,18,20,3,27,2,10,11,9,8,7,6,12,14,26,28,5,13,16,4,19,15/E:(6,7)(8,9)/rA:28cCCCONCCCCCCCNCSNCCOCCCCCCNCN/rB:s1;s2;s3;s2;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s17;s18;s19;s16s20;s11;s22;s23;s10s24;s8;d26;d6s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25N5O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.5238
Area:586.848
Solvation:-4.14741
Coulombic:-59.7481
Bond Count [?]
All:32
Single:26
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:399.511
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.68
LogP (Chemaxon):3.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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