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Chemical ID: 6898288

CC(C(=O)Nc1ccc(cc1)OC)n2cnc3c(c2=O)c(cs3)c4ccccc4

Chemical ID:

6898288

Name [?]:

N-(4-methoxyphenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-propanamide

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)OC)n2cnc3c(c2=O)c(cs3)c4ccccc4

InChi [?]:

InChI=1/C22H19N3O3S/c1-14(20(26)24-16-8-10-17(28-2)11-9-16)25-13-23-21-19(22(25)27)18(12-29-21)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,13,27,26,28,25,29,7,11,8,10,22,15,2,24,6,9,21,18,3,17,19,16,5,14,4,20,12,23/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCONCCCCCCOCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₃S
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.716
Area:	607.93
Solvation:	-4.48222
Coulombic:	-51.188

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	405.471
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.23
LogP (Chemaxon):	4.01

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