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Chemical ID: 7265835

Chemical ID:

7265835

Name [?]:

N-[4-(4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-7-yl)phenyl]cyclohexanecarboxamide

SMILES [?]:

c1cc(ccc1c2cn3ccsc3n2)NC(=O)C4CCCCC4

InChi [?]:

InChI=1/C18H19N3OS/c22-17(14-4-2-1-3-5-14)19-15-8-6-13(7-9-15)16-12-21-10-11-23-18(21)20-16/h6-12,14H,1-5H2,(H,19,22)

InChi Info:

AuxInfo=1/1/N:21,20,22,19,23,1,5,2,4,10,11,8,6,18,3,7,16,13,15,14,9,17,12/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCNCCSCNNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;s9s12;s7d13;s3;s15;d16;s16;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃OS
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4548
Area:	527.282
Solvation:	-2.72722
Coulombic:	-33.0354

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	325.429
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.42
LogP (Chemaxon):	4.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value