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Chemical ID: 3965022

CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl

Chemical ID:

3965022

Name [?]:

[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]methyl aminoformate

SMILES [?]:

CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl

InChi [?]:

InChI=1/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,16,20,17,19,25,23,27,14,9,2,15,24,26,22,7,4,5,11,29,28,13,18,8,6,12,10,21/E:(1,2)(3,4)(5,6)(8,9)(14,15)(21,22)/rA:29nCCCCCNCNCOCONCCCCNCCSCCCCCCClCl/rB:s1;s2;s2;d4;s5;s6;s4d7;s7;s9;s10;d11;s11;s6;s14;s15;d16;s17;d18;d15s19;s5;s21;s22;d23;s24;d25;d22s26;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀Cl₂N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.089
Area:	616.091
Solvation:	-3.31331
Coulombic:	-56.0433

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.37
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.33
LogP (Chemaxon):	4.9

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