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Chemical ID: 3904383

Cc1ccc(c(c1)C)n2c(nnn2)SCC(=O)Nc3ccccc3N4CCCCC4

Chemical ID:

3904383

Name [?]:

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1-piperidyl)phenyl]-acetamide

SMILES [?]:

Cc1ccc(c(c1)C)n2c(nnn2)SCC(=O)Nc3ccccc3N4CCCCC4

InChi [?]:

InChI=1/C22H26N6OS/c1-16-10-11-19(17(2)14-16)28-22(24-25-26-28)30-15-21(29)23-18-8-4-5-9-20(18)27-12-6-3-7-13-27/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,23,29)

InChi Info:

AuxInfo=1/1/N:1,8,28,21,22,27,29,20,23,3,4,26,30,7,15,2,6,19,5,24,16,10,18,11,12,13,25,9,17,14/E:(6,7)(12,13)/rA:30nCCCCCCCCNCNNNSCCONCCCCCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₆OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4746
Area:	653.332
Solvation:	-2.85875
Coulombic:	-34.5005

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	422.548
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.54
LogP (Chemaxon):	5.17

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