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Chemical ID: 5396834

CN1CCN(CC1)c2ccc(cc2NC(=O)CSc3nnnn3c4ccccc4OC)Cl

Chemical ID:

5396834

Name [?]:

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

SMILES [?]:

CN1CCN(CC1)c2ccc(cc2NC(=O)CSc3nnnn3c4ccccc4OC)Cl

InChi [?]:

InChI=1/C21H24ClN7O2S/c1-27-9-11-28(12-10-27)17-8-7-15(22)13-16(17)23-20(30)14-32-21-24-25-26-29(21)18-5-3-4-6-19(18)31-2/h3-8,13H,9-12,14H2,1-2H3,(H,23,30)

InChi Info:

AuxInfo=1/1/N:1,31,26,27,25,28,10,9,3,7,4,6,12,17,11,13,8,24,29,15,19,32,14,20,21,22,2,5,23,16,30,18/E:(9,10)(11,12)/rA:32nCNCCNCCCCCCCCNCOCSCNNNNCCCCCCOCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;s19s22;s23;s24;d25;s26;d27;d24s28;s29;s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClN₇O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7146
Area:	701.753
Solvation:	-4.82919
Coulombic:	-45.6423

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.98
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.2
LogP (Chemaxon):	3.58

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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