Chemical ID: 5484855

CN1CCCN(CC1)C(=O)c2ccc3c(c2)NC(=O)CS3
Chemical ID:
5484855
Name [?]:
8-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2-thia-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CN1CCCN(CC1)C(=O)c2ccc3c(c2)NC(=O)CS3
InChi [?]:
InChI=1/C15H19N3O2S/c1-17-5-2-6-18(8-7-17)15(20)11-3-4-13-12(9-11)16-14(19)10-21-13/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,4,12,13,3,5,8,7,16,20,11,15,14,18,9,17,2,6,19,10,21/rA:21cCNCCCNCCCOCCCCCCNCOCS/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s14s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H19N3O2S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:8.86292
Area:475.787
Solvation:-3.03176
Coulombic:-42.1545
Bond Count [?]
All:23
Single:18
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:305.396
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:0.76
LogP (Chemaxon):0.41

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