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Chemical ID: 4928992

CN1CN(C2(C1=O)CCN(CC2)Cc3csc4c3cccc4)c5ccccc5

Chemical ID:

4928992

Name [?]:

8-(benzothiophen-3-ylmethyl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

SMILES [?]:

CN1CN(C2(C1=O)CCN(CC2)Cc3csc4c3cccc4)c5ccccc5

InChi [?]:

InChI=1/C23H25N3OS/c1-24-17-26(19-7-3-2-4-8-19)23(22(24)27)11-13-25(14-12-23)15-18-16-28-21-10-6-5-9-20(18)21/h2-10,16H,11-15,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,26,25,27,20,21,24,28,19,22,8,12,9,11,13,15,3,14,23,18,17,6,5,2,10,4,7,16/E:(3,4)(7,8)(11,12)(13,14)/rA:28cCNCNCCOCCNCCCCCSCCCCCCCCCCCC/rB:s1;s2;s3;s4;s2s5;d6;s5;s8;s9;s10;s5s11;s10;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s4;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6779
Area:	579.883
Solvation:	-2.81914
Coulombic:	-32.1181

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	391.53
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.02
LogP (Chemaxon):	4.45

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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