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Chemical ID: 6203820
Chemical ID:
6203820
Name [?]:
N-butyl-2-[2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetyl]amino-acetamide
SMILES [?]:
CCCCNC(=O)CNC(=O)Cn1cnc2c(c1=O)c(c(s2)C)C
InChi [?]:
InChI=1/C16H22N4O3S/c1-4-5-6-17-12(21)7-18-13(22)8-20-9-19-15-14(16(20)23)10(2)11(3)24-15/h9H,4-8H2,1-3H3,(H,17,21)(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,24,23,2,3,4,8,12,14,20,21,6,10,17,16,18,5,9,15,13,7,11,19,22/rA:24nCCCCNCOCNCOCNCNCCCOCCSCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7208 |
Area: | 586.689 |
Solvation: | -3.94645 |
Coulombic: | -63.163 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 350.437 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -0.12 |
LogP (Chemaxon): | 0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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