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Chemical ID: 3855580
Chemical ID:
3855580
Name [?]:
9-methyl-2-phenyl-6-(1-piperidylcarbonylmethyl)-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien-5-one
SMILES [?]:
Cc1cc2c(s1)N(C(=O)CN=C2c3ccccc3)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C21H23N3O2S/c1-15-12-17-20(16-8-4-2-5-9-16)22-13-18(25)24(21(17)27-15)14-19(26)23-10-6-3-7-11-23/h2,4-5,8-9,12H,3,6-7,10-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,25,15,17,24,26,14,18,23,27,3,10,19,2,13,4,8,20,12,5,11,22,7,9,21,6/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCSNCOCNCCCCCCCCCONCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s4d11;s12;s13;d14;s15;d16;d13s17;s7;s19;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8164 |
Area: | 576.393 |
Solvation: | -3.59339 |
Coulombic: | -39.8034 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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