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Chemical ID: 7370836

Chemical ID:

7370836

Name [?]:

N-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1,3,5,7,8-pentaen-5-yl)-2-(1-piperidyl)acetamide

SMILES [?]:

c1cc2c(c(c1)NC(=O)CN3CCCCC3)N=S=N2

InChi [?]:

InChI=1/C13H16N4OS/c18-12(9-17-7-2-1-3-8-17)14-10-5-4-6-11-13(10)16-19-15-11/h4-6H,1-3,7-9H2,(H,14,18)

InChi Info:

AuxInfo=1/1/N:14,13,15,1,6,2,12,16,10,5,3,8,4,7,19,17,11,9,18/E:(2,3)(7,8)/CRV:19.4/rA:19nCCCCCCNCOCNCCCCCNSN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s4;d17;s3d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₄OS
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.80347
Area:	450.093
Solvation:	-2.44885
Coulombic:	-33.3605

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	276.358
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.39
LogP (Chemaxon):	2.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value