ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6185711

COc1ccc(cc1)n2c(nnc2SCc3ccccc3)CNC(=O)C45CC6CC(C4)CC(C6)C5

Chemical ID:

6185711

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)n2c(nnc2SCc3ccccc3)CNC(=O)C45CC6CC(C4)CC(C6)C5

InChi [?]:

InChI=1/C28H32N4O2S/c1-34-24-9-7-23(8-10-24)32-25(30-31-27(32)35-18-19-5-3-2-4-6-19)17-29-26(33)28-14-20-11-21(15-28)13-22(12-20)16-28/h2-10,20-22H,11-18H2,1H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,17,21,5,7,4,8,29,32,34,31,27,35,22,15,16,30,28,33,6,3,10,24,13,26,23,11,12,9,25,2,14/E:(3,4)(5,6)(7,8)(9,10)(11,12,13)(14,15,16)(20,21,22)/rA:35nCOCCCCCCNCNNCSCCCCCCCCNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s10;s22;s23;d24;s24;s26;s27;s28;s29;s26s30;s30;s32;s28s33;s26s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₄O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2305
Area:	724.483
Solvation:	-3.88157
Coulombic:	-43.183

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.645
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.4
LogP (Chemaxon):	4.8

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