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Chemical ID: 5837326

Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)COc4ccc5ccccc5c4

Chemical ID:

5837326

Name [?]:

2-[[4-methyl-5-(2-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)-ethanone

SMILES [?]:

Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)COc4ccc5ccccc5c4

InChi [?]:

InChI=1/C26H27N5O2S/c1-29-24(18-33-23-12-11-20-7-5-6-8-21(20)17-23)27-28-26(29)34-19-25(32)31-15-13-30(14-16-31)22-9-3-2-4-10-22/h2-12,17H,13-16,18-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,30,31,29,32,18,22,27,26,13,15,12,16,34,23,8,28,33,17,25,3,9,6,4,5,2,14,11,10,24,7/E:(3,4)(9,10)(13,14)(15,16)/rA:34nCNCNNCSCCONCCNCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s3;s23;s24;s25;d26;s27;s28;d29;s30;d31;d28s32;d25s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₅O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8583
Area:	726.078
Solvation:	-5.29365
Coulombic:	-43.6296

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.591
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.87
LogP (Chemaxon):	3.84

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

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

Chemical Mix	Source	External ID	Descriptor	Value