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Chemical ID: 5960096

c1ccc(cc1)C(C(=O)N2CCN(CC2)c3nc(ns3)Cc4ccc(cc4)F)Cl

Chemical ID:

5960096

Name [?]:

2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenyl-ethanone

SMILES [?]:

c1ccc(cc1)C(C(=O)N2CCN(CC2)c3nc(ns3)Cc4ccc(cc4)F)Cl

InChi [?]:

InChI=1/C21H20ClFN4OS/c22-19(16-4-2-1-3-5-16)20(28)26-10-12-27(13-11-26)21-24-18(25-29-21)14-15-6-8-17(23)9-7-15/h1-9,19H,10-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,23,27,24,26,11,15,12,14,21,22,4,25,18,7,8,16,29,28,17,19,10,13,9,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCCCCCONCCNCCCNCNSCCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s17;d18;s16s19;s18;s21;s22;d23;s24;d25;d22s26;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClFN₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.828
Area:	636.901
Solvation:	-4.09456
Coulombic:	-39.931

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	430.927
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.74
LogP (Chemaxon):	5.6

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