Chemical ID: 7250198

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CSc4c5ccsc5ncn4
Chemical ID:
7250198
Name [?]:
N-[1-(1-adamantyl)ethyl]-2-(7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-ylsulfanyl)acetamide
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CSc4c5ccsc5ncn4
InChi [?]:
InChI=1/C20H25N3OS2/c1-12(20-7-13-4-14(8-20)6-15(5-13)9-20)23-17(24)10-26-19-16-2-3-25-18(16)21-11-22-19/h2-3,11-15H,4-10H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,20,21,6,9,11,8,4,12,16,25,2,7,5,10,19,14,23,18,3,24,26,13,15,22,17/E:(4,5,6)(7,8,9)(13,14,15)/rA:26cCCCCCCCCCCCCNCOCSCCCCSCNCN/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;d14;s14;s16;s17;s18;s19;d20;s21;d19s22;s23;d24;d18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25N3OS2
All Atoms:51
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.8897
Area:572.787
Solvation:-2.42991
Coulombic:-33.4302
Bond Count [?]
All:30
Single:25
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:387.564
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.47
LogP (Chemaxon):4.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue