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Chemical ID: 7250198
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
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Experimental Annotations
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Descriptor Annotations
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