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Chemical ID: 5925294

Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)N4CCC(CC4)Cc5ccccc5

Chemical ID:

5925294

Name [?]:

1-(4-benzyl-1-piperidyl)-2-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)N4CCC(CC4)Cc5ccccc5

InChi [?]:

InChI=1/C30H32N4O2S/c1-22-8-10-25(11-9-22)29-31-32-30(34(29)26-12-14-27(36-2)15-13-26)37-21-28(35)33-18-16-24(17-19-33)20-23-6-4-3-5-7-23/h3-15,24H,16-21H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,35,34,36,33,37,3,7,4,6,14,18,15,17,27,29,26,30,31,22,2,32,28,5,13,16,23,8,11,9,10,25,12,24,19,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:37nCCCCCCCCNNCNCCCCCCOCSCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;d23;s23;s25;s26;s27;s28;s25s29;s28;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₄O₂S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0289
Area:	777.061
Solvation:	-4.39765
Coulombic:	-38.8241

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	512.667
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.84
LogP (Chemaxon):	5.67

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