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Chemical ID: 4159273

CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4C)C

Chemical ID:

4159273

Name [?]:

N-(2,4-dimethylphenyl)-2-[5-oxo-7-(4-propoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4C)C

InChi [?]:

InChI=1/C25H25N3O3S/c1-4-11-31-19-8-6-18(7-9-19)20-14-32-24-23(20)25(30)28(15-26-24)13-22(29)27-21-10-5-16(2)12-17(21)3/h5-10,12,14-15H,4,11,13H2,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,32,31,2,27,7,9,6,10,26,3,29,21,12,19,28,30,8,5,11,25,22,15,14,16,20,24,18,23,17,4,13/E:(6,7)(8,9)/rA:32nCCCOCCCCCCCCSCCCONCNCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.211
Area:	686.908
Solvation:	-4.96166
Coulombic:	-50.4373

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.55
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.14
LogP (Chemaxon):	4.57

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

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

Chemical Mix	Source	External ID	Descriptor	Value