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Chemical ID: 7027025

C=CCn1c(csc1=Nc2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)Cc5ccccc5

Chemical ID:

7027025

Name [?]:

3-allyl-4-[4-[(4-benzyl-1-piperidyl)sulfonyl]phenyl]-N-phenyl-thiazol-2-imine

SMILES [?]:

C=CCn1c(csc1=Nc2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)Cc5ccccc5

InChi [?]:

InChI=1/C30H31N3O2S2/c1-2-19-33-29(23-36-30(33)31-27-11-7-4-8-12-27)26-13-15-28(16-14-26)37(34,35)32-20-17-25(18-21-32)22-24-9-5-3-6-10-24/h2-16,23,25H,1,17-22H2

InChi Info:

AuxInfo=1/0/N:1,2,35,13,34,36,12,14,33,37,11,15,17,21,18,20,27,29,3,26,30,31,6,32,28,16,10,19,5,8,9,25,4,23,24,7,22/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(34,35)/CRV:37.6/rA:37nCCCNCCSCNCCCCCCCCCCCCSOONCCCCCCCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4s7;w8;s9;s10;d11;s12;d13;d10s14;s5;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s25;s26;s27;s28;s25s29;s28;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁N₃O₂S₂
All Atoms:	68
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.4723
Area:	748.231
Solvation:	-3.2335
Coulombic:	-26.1051

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	529.718
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.27
LogP (Chemaxon):	7.66

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