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Chemical ID: 6032004

CCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)Cl

Chemical ID:

6032004

Name [?]:

2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-thiazole-4-carboxamide

SMILES [?]:

CCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)Cl

InChi [?]:

InChI=1/C22H23ClFN3OS/c1-2-10-25-22(28)20-15-29-21(26-20)14-27(12-16-6-8-19(24)9-7-16)13-17-4-3-5-18(23)11-17/h3-9,11,15H,2,10,12-14H2,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,25,24,26,16,20,17,19,3,28,14,22,12,8,15,23,27,18,7,10,5,29,21,4,11,13,6,9/E:(6,7)(8,9)/rA:29cCCCNCOCCSCNCNCCCCCCCFCCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;s7d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClFN₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3775
Area:	677.204
Solvation:	-3.5526
Coulombic:	-40.3956

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.955
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.69
LogP (Chemaxon):	4.86

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

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

Chemical Mix	Source	External ID	Descriptor	Value