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Chemical ID: 6795037

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)N4CCN(CC4)c5ccccc5

Chemical ID:

6795037

Name [?]:

4-[(4-phenylpiperazin-1-yl)carbonylmethyl]-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)N4CCN(CC4)c5ccccc5

InChi [?]:

InChI=1/C25H24N4O2S/c1-18-7-9-19(10-8-18)21-16-32-24-23(21)25(31)29(17-26-24)15-22(30)28-13-11-27(12-14-28)20-5-3-2-4-6-20/h2-10,16-17H,11-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,30,29,31,28,32,3,7,4,6,23,25,22,26,18,9,16,2,5,27,8,19,12,11,13,17,24,21,15,20,14,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCSCCCONCNCCONCCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₂S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9073
Area:	655.69
Solvation:	-4.48498
Coulombic:	-45.6115

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	444.55
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.61
LogP (Chemaxon):	4.24

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value