cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C20H21ClN4O3S2 — CID 1463396

IUPACcyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)OC1CCCCC1
InChIInChI=1S/C20H21ClN4O3S2/c21-13-5-4-6-14(9-13)22-19-23-15(11-29-19)10-17-24-25-20(28-17)30-12-18(26)27-16-7-2-1-3-8-16/h4-6,9,11,16H,1-3,7-8,10,12H2,(H,22,23)
InChIKeyNLKZJXVLXRJZAL-UHFFFAOYSA-N
MW465.00 g/mol
LogP5.48
Rot. Bonds8

About cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 1463396) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID1463396
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Namecyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)OC1CCCCC1
InChIInChI=1S/C20H21ClN4O3S2/c21-13-5-4-6-14(9-13)22-19-23-15(11-29-19)10-17-24-25-20(28-17)30-12-18(26)27-16-7-2-1-3-8-16/h4-6,9,11,16H,1-3,7-8,10,12H2,(H,22,23)
InChIKeyNLKZJXVLXRJZAL-UHFFFAOYSA-N
XLogP5.48
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 1435317
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-N-cyclohexylacetamide
CID 27377986
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 647410
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-piperidin-1-ylethanone
CID 30941985
cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3190572
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 654608
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
CID 44661009
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 52994583
N-cyclohexyl-N-ethyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 84603340
ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 27377984
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)propanamide
CID 27454132

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 1463396) is cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is NLKZJXVLXRJZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c21-13-5-4-6-14(9-13)22-19-23-15(11-29-19)10-17-24-25-20(28-17)30-12-18(26)27-16-7-2-1-3-8-16/h4-6,9,11,16H,1-3,7-8,10,12H2,(H,22,23).
What are the key properties of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 465.00 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1463396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).