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Chemical ID: 6571860

c1ccc(cc1)CC2CCN(CC2)C(=O)CSc3nnc(n3c4ccccc4)c5ccco5

Chemical ID:

6571860

Name [?]:

1-(4-benzyl-1-piperidyl)-2-[[5-(2-furyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

c1ccc(cc1)CC2CCN(CC2)C(=O)CSc3nnc(n3c4ccccc4)c5ccco5

InChi [?]:

InChI=1/C26H26N4O2S/c31-24(29-15-13-21(14-16-29)18-20-8-3-1-4-9-20)19-33-26-28-27-25(23-12-7-17-32-23)30(26)22-10-5-2-6-11-22/h1-12,17,21H,13-16,18-19H2

InChi Info:

AuxInfo=1/0/N:1,26,2,6,25,27,31,3,5,24,28,30,9,13,10,12,32,7,16,4,8,23,29,14,21,18,20,19,11,22,15,33,17/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:33nCCCCCCCCCCNCCCOCSCNNCNCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;d18;s19;d20;s18s21;s22;s23;d24;s25;d26;d23s27;s21;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6971
Area:	699.895
Solvation:	-3.8003
Coulombic:	-38.6844

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.576
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.19
LogP (Chemaxon):	4.41

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