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Chemical ID: 6032014

CC1CCN(CC1)C(=O)c2csc(n2)CN(Cc3ccc(cc3)F)Cc4cccc(c4)Cl

Chemical ID:

6032014

Name [?]:

[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]thiazol-4-yl]-(4-methyl-1-piperidyl)-methanone

SMILES [?]:

CC1CCN(CC1)C(=O)c2csc(n2)CN(Cc3ccc(cc3)F)Cc4cccc(c4)Cl

InChi [?]:

InChI=1/C25H27ClFN3OS/c1-18-9-11-30(12-10-18)25(31)23-17-32-24(28-23)16-29(14-19-5-7-22(27)8-6-19)15-20-3-2-4-21(26)13-20/h2-8,13,17-18H,9-12,14-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,29,19,23,20,22,3,7,4,6,31,17,25,15,11,2,18,26,30,21,10,13,8,32,24,14,16,5,9,12/E:(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCNCCCOCCSCNCNCCCCCCCFCCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;d10;s11;s12;s10d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇ClFN₃OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6148
Area:	688.419
Solvation:	-3.59571
Coulombic:	-36.0319

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	472.019
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.42
LogP (Chemaxon):	5.35

Name Annotations

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

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