ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3855852

Chemical ID:

3855852

Name [?]:

N-[4-(4-methoxyphenyl)thiazol-2-yl]-N-methyl-cyclopropanecarboxamide

SMILES [?]:

CN(c1nc(cs1)c2ccc(cc2)OC)C(=O)C3CC3

InChi [?]:

InChI=1/C15H16N2O2S/c1-17(14(18)11-3-4-11)15-16-13(9-20-15)10-5-7-12(19-2)8-6-10/h5-9,11H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,19,20,9,13,10,12,6,8,18,11,5,16,3,4,2,17,14,7/E:(3,4)(5,6)(7,8)/rA:20nCNCNCCSCCCCCCOCCOCCC/rB:s1;s2;d3;s4;d5;s3s6;s5;s8;d9;s10;d11;d8s12;s11;s14;s2;d16;s16;s18;s18s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₂O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.46352
Area:	487.392
Solvation:	-3.72128
Coulombic:	-29.2197

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	288.366
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.38
LogP (Chemaxon):	2.92

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