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Chemical ID: 3966304

Cc1c(c(=O)n2ccsc2n1)CCN3CCC(=C(c4ccccc4)c5ccc(cc5)F)CC3

Chemical ID:

3966304

Name [?]:

3-[2-[4-[(4-fluorophenyl)-phenyl-methylene]-1-piperidyl]ethyl]-4-methyl-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-2-one

SMILES [?]:

Cc1c(c(=O)n2ccsc2n1)CCN3CCC(=C(c4ccccc4)c5ccc(cc5)F)CC3

InChi [?]:

InChI=1/C27H26FN3OS/c1-19-24(26(32)31-17-18-33-27(31)29-19)13-16-30-14-11-22(12-15-30)25(20-5-3-2-4-6-20)21-7-9-23(28)10-8-21/h2-10,17-18H,11-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,20,24,26,30,27,29,16,32,12,15,33,13,7,8,2,19,25,17,28,3,18,4,10,31,11,14,6,5,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:33nCCCCONCCSCNCCNCCCCCCCCCCCCCCCCFCC/rB:s1;d2;s3;d4;s4;s6;d7;s8;s6s9;s2d10;s3;s12;s13;s14;s15;s16;d17;s18;s19;d20;s21;d22;d19s23;s18;s25;d26;s27;d28;d25s29;s28;s17;s14s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆FN₃OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.637
Area:	683.329
Solvation:	-3.4462
Coulombic:	-33.3864

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	459.579
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.44
LogP (Chemaxon):	4.9

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