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Chemical ID: 5925330

Cc1cccc(c1)n2c(nnc2SCCCCC(=O)N3CCC(CC3)C)c4ccco4

Chemical ID:

5925330

Name [?]:

5-[[5-(2-furyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1-piperidyl)-pentan-1-one

SMILES [?]:

Cc1cccc(c1)n2c(nnc2SCCCCC(=O)N3CCC(CC3)C)c4ccco4

InChi [?]:

InChI=1/C24H30N4O2S/c1-18-11-13-27(14-12-18)22(29)10-3-4-16-31-24-26-25-23(21-9-6-15-30-21)28(24)20-8-5-7-19(2)17-20/h5-9,15,17-18H,3-4,10-14,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:26,1,16,15,4,29,3,5,28,17,22,24,21,25,30,14,7,23,2,6,27,18,9,12,10,11,20,8,19,31,13/E:(11,12)(13,14)/rA:31nCCCCCCCNCNNCSCCCCCONCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;s15;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s23;s9;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0555
Area:	702.668
Solvation:	-3.51125
Coulombic:	-37.4019

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.587
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.26
LogP (Chemaxon):	4.31

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