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Chemical ID: 7418369

Cc1cccc(c1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCN(CC4)C

Chemical ID:

7418369

Name [?]:

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(m-tolyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1cccc(c1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCN(CC4)C

InChi [?]:

InChI=1/C21H25N7OS/c1-16-4-3-5-19(14-16)28-21(23-24-25-28)30-15-20(29)22-17-6-8-18(9-7-17)27-12-10-26(2)11-13-27/h3-9,14H,10-13,15H2,1-2H3,(H,22,29)

InChi Info:

AuxInfo=1/1/N:1,30,4,3,5,19,23,20,22,26,28,25,29,7,14,2,18,21,6,15,9,17,10,11,12,27,24,8,16,13/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCNCNNNSCCONCCCCCCNCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;s27;s24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₇OS
All Atoms:	55
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7451
Area:	658.58
Solvation:	-3.7194
Coulombic:	-37.7672

Bond Count [?]

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

Chemical Properties

Molecular Weight:	423.536
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.1
LogP (Chemaxon):	3.78

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