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Chemical ID: 3848144

COc1ccc(c(c1)OC)NC(=O)CSc2nnc(n2C3CCCCC3)Cc4ccccc4

Chemical ID:

3848144

Name [?]:

2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(c(c1)OC)NC(=O)CSc2nnc(n2C3CCCCC3)Cc4ccccc4

InChi [?]:

InChI=1/C25H30N4O3S/c1-31-20-13-14-21(22(16-20)32-2)26-24(30)17-33-25-28-27-23(15-18-9-5-3-6-10-18)29(25)19-11-7-4-8-12-19/h3,5-6,9-10,13-14,16,19H,4,7-8,11-12,15,17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,10,31,24,30,32,23,25,29,33,22,26,4,5,27,8,14,28,21,3,6,7,19,12,16,11,18,17,20,13,2,9,15/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCOCCCCCCOCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;s23;s24;s21s25;s19;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.602
Area:	703.912
Solvation:	-4.99582
Coulombic:	-48.3888

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.597
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.0
LogP (Chemaxon):	4.21

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