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Chemical ID: 3897794
Chemical ID:
3897794
Name [?]:
[4-(8,9-dimethyl-4-propyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)piperazin-1-yl]-(p-tolyl)methanone
SMILES [?]:
CCCc1nc(c2c(c(sc2n1)C)C)N3CCN(CC3)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C23H28N4OS/c1-5-6-19-24-21(20-16(3)17(4)29-22(20)25-19)26-11-13-27(14-12-26)23(28)18-9-7-15(2)8-10-18/h7-10H,5-6,11-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,14,13,2,3,25,27,24,28,16,20,17,19,26,8,9,23,4,7,6,11,21,5,12,15,18,22,10/E:(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCNCCCCSCNCCNCCNCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d7s10;d4s11;s9;s8;s6;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.632 |
Area: | 635.21 |
Solvation: | -2.2482 |
Coulombic: | -37.2466 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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