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Chemical ID: 6288610

COc1ccc(cc1)N2CCN(CC2)C(c3cccs3)c4c(n5c(s4)ncn5)O

Chemical ID:

6288610

Name [?]:

7-[[4-(4-methoxyphenyl)piperazin-1-yl]-(2-thienyl)methyl]-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4,7-trien-8-ol

SMILES [?]:

COc1ccc(cc1)N2CCN(CC2)C(c3cccs3)c4c(n5c(s4)ncn5)O

InChi [?]:

InChI=1/C20H21N5O2S2/c1-27-15-6-4-14(5-7-15)23-8-10-24(11-9-23)17(16-3-2-12-28-16)18-19(26)25-20(29-18)21-13-22-25/h2-7,12-13,17,26H,8-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,17,5,7,4,8,10,14,11,13,19,27,6,3,16,15,21,22,24,26,28,9,12,23,29,2,20,25/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCOCCCCCCNCCNCCCCCCCSCCNCSNCNO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;s16s19;s15;d21;s22;s23;s21s24;d24;s26;s23d27;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₂S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.312
Area:	617.462
Solvation:	-5.12453
Coulombic:	-47.5636

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	427.545
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.29
LogP (Chemaxon):	3.32

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

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Chemical Mix	Source	External ID	Descriptor	Value