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Chemical ID: 6185712

COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)C45CC6CC(C4)CC(C6)C5

Chemical ID:

6185712

Name [?]:

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

SMILES [?]:

COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)C45CC6CC(C4)CC(C6)C5

InChi [?]:

InChI=1/C28H31FN4O2S/c1-35-24-8-6-23(7-9-24)33-25(31-32-27(33)36-17-18-2-4-22(29)5-3-18)16-30-26(34)28-13-19-10-20(14-28)12-21(11-19)15-28/h2-9,19-21H,10-17H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,17,21,18,20,5,7,4,8,30,33,35,32,28,36,23,15,16,31,29,34,19,6,3,10,25,13,27,22,24,11,12,9,26,2,14/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(13,14,15)(19,20,21)/rA:36nCOCCCCCCNCNNCSCCCCCCCFCNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s10;s23;s24;d25;s25;s27;s28;s29;s30;s27s31;s31;s33;s29s34;s27s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁FN₄O₂S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5132
Area:	730.687
Solvation:	-4.75392
Coulombic:	-46.1694

Bond Count [?]

All:	41
Single:	32
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	506.636
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.56
LogP (Chemaxon):	4.94

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