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Chemical ID: 5414876

COc1ccccc1n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCCCC4

Chemical ID:

5414876

Name [?]:

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

SMILES [?]:

COc1ccccc1n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCCCC4

InChi [?]:

InChI=1/C21H24N6O2S/c1-29-19-8-4-3-7-18(19)27-21(23-24-25-27)30-15-20(28)22-16-9-11-17(12-10-16)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,22,28)

InChi Info:

AuxInfo=1/1/N:1,28,6,5,27,29,7,4,20,24,21,23,26,30,15,19,22,8,3,16,10,18,11,12,13,25,9,17,2,14/E:(5,6)(9,10)(11,12)(13,14)/rA:30nCOCCCCCCNCNNNSCCONCCCCCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₆O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3933
Area:	651.483
Solvation:	-4.89381
Coulombic:	-40.0342

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.521
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.8
LogP (Chemaxon):	3.98

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