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Chemical ID: 5369079

COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCN(CC4)CC=C

Chemical ID:

5369079

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCN(CC4)CC=C

InChi [?]:

InChI=1/C23H27N7O2S/c1-3-12-28-13-15-29(16-14-28)19-6-4-18(5-7-19)24-22(31)17-33-23-25-26-27-30(23)20-8-10-21(32-2)11-9-20/h3-11H,1,12-17H2,2H3,(H,24,31)

InChi Info:

AuxInfo=1/1/N:33,1,32,20,24,21,23,5,7,4,8,31,27,29,26,30,15,19,22,6,3,16,10,18,11,12,13,28,25,9,17,2,14/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:33nCOCCCCCCNCNNNSCCONCCCCCCNCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s25s29;s28;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₇O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8379
Area:	723.439
Solvation:	-5.2481
Coulombic:	-45.6009

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.572
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.19
LogP (Chemaxon):	3.8

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