ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5360611

c1cc(ccc1c2csc(n2)SCC(=O)NC3C4CC5CC(C4)CC3C5)Cl

Chemical ID:

5360611

Name [?]:

N-(2-adamantyl)-2-[4-(4-chlorophenyl)thiazol-2-yl]sulfanyl-acetamide

SMILES [?]:

c1cc(ccc1c2csc(n2)SCC(=O)NC3C4CC5CC(C4)CC3C5)Cl

InChi [?]:

InChI=1/C21H23ClN2OS2/c22-17-3-1-14(2-4-17)18-10-26-21(23-18)27-11-19(25)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h1-4,10,12-13,15-16,20H,5-9,11H2,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,21,19,26,23,24,8,13,20,22,6,18,25,3,7,14,17,10,27,11,16,15,9,12/E:(1,2)(3,4)(6,7,8,9)(12,13)(15,16)/rA:27nCCCCCCCCSCNSCCONCCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s20;s21;s18s22;s22;s17s24;s20s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃ClN₂OS₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.951
Area:	624.58
Solvation:	-2.66347
Coulombic:	-29.1447

Bond Count [?]

All:	31
Single:	25
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	419.005
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.52
LogP (Chemaxon):	5.21

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