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Chemical ID: 7298845

Chemical ID:

7298845

Name [?]:

2-(7,9,10-triazabicyclo[5.3.0]deca-8,10-dien-8-ylsulfanyl)-N-(2,4,6-trimethylphenyl)-acetamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc3n2CCCCC3)C

InChi [?]:

InChI=1/C18H24N4OS/c1-12-9-13(2)17(14(3)10-12)19-16(23)11-24-18-21-20-15-7-5-4-6-8-22(15)18/h9-10H,4-8,11H2,1-3H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,8,24,21,22,20,23,19,7,3,12,2,6,4,17,10,5,14,9,16,15,18,11,13/E:(2,3)(9,10)(13,14)/rA:24nCCCCCCCCNCOCSCNNCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s17s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₄OS
All Atoms:	48
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9686
Area:	551.911
Solvation:	-2.8292
Coulombic:	-31.4838

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	344.476
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.4
LogP (Chemaxon):	2.32

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