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Chemical ID: 7288219

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)N4CCOCC4)c5ccccc5

Chemical ID:

7288219

Name [?]:

2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(4-morpholinophenyl)-acetamide

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)N4CCOCC4)c5ccccc5

InChi [?]:

InChI=1/C25H24N4O3S/c1-17-22(18-5-3-2-4-6-18)23-24(33-17)26-16-29(25(23)31)15-21(30)27-19-7-9-20(10-8-19)28-11-13-32-14-12-28/h2-10,16H,11-15H2,1H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,29,33,17,21,18,20,23,27,24,26,12,8,2,28,16,19,13,3,4,5,10,7,15,22,9,14,11,25,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33nCCCCCSNCNCOCCONCCCCCCNCCOCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s22s26;s3;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₃S
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2175
Area:	674.519
Solvation:	-5.6455
Coulombic:	-57.0113

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	460.549
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.45
LogP (Chemaxon):	3.65

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value