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Chemical ID: 6897983

Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(c(c4)C)C

Chemical ID:

6897983

Name [?]:

2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(p-tolyl)propanamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(c(c4)C)C

InChi [?]:

InChI=1/C25H25N3O2S/c1-14-6-10-20(11-7-14)27-23(29)17(4)28-13-26-24-22(25(28)30)21(18(5)31-24)19-9-8-15(2)16(3)12-19/h6-13,17H,1-5H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,31,30,12,23,3,7,26,25,4,6,29,14,2,27,28,11,21,24,5,20,17,9,16,18,15,8,13,10,19,22/E:(6,7)(10,11)/rA:31cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₂S
All Atoms:	56
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1352
Area:	654.175
Solvation:	-3.21918
Coulombic:	-44.2165

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	431.551
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.47
LogP (Chemaxon):	5.66

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