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Chemical ID: 5955226

c1ccc(cc1)Cc2nc(sn2)N3CCN(CC3)C(=O)c4cccc5c4cccc5

Chemical ID:

5955226

Name [?]:

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(1-naphthyl)methanone

SMILES [?]:

c1ccc(cc1)Cc2nc(sn2)N3CCN(CC3)C(=O)c4cccc5c4cccc5

InChi [?]:

InChI=1/C24H22N4OS/c29-23(21-12-6-10-19-9-4-5-11-20(19)21)27-13-15-28(16-14-27)24-25-22(26-30-24)17-18-7-2-1-3-8-18/h1-12H,13-17H2

InChi Info:

AuxInfo=1/0/N:1,2,6,29,28,23,3,5,30,24,27,22,15,17,14,18,7,4,25,26,21,8,19,10,9,12,16,13,20,11/E:(2,3)(7,8)(13,14)(15,16)/rA:30nCCCCCCCCNCSNNCCNCCCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s26;d27;s28;s25d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8462
Area:	629.629
Solvation:	-2.89456
Coulombic:	-37.8764

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	414.524
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.84
LogP (Chemaxon):	5.63

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