[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C18H20ClN3O5S2 — CID 55313713

IUPAC[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1csc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C18H20ClN3O5S2/c1-12-11-28-18(20-12)21-16(23)10-27-17(24)13-5-6-14(19)15(9-13)29(25,26)22-7-3-2-4-8-22/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21,23)
InChIKeyCZZSOPUXYMOXBT-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.08
Rot. Bonds6

About [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 55313713) has the molecular formula C18H20ClN3O5S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID55313713
Molecular FormulaC18H20ClN3O5S2
Molecular Weight457.96 g/mol
Exact Mass457.05
IUPAC Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1csc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C18H20ClN3O5S2/c1-12-11-28-18(20-12)21-16(23)10-27-17(24)13-5-6-14(19)15(9-13)29(25,26)22-7-3-2-4-8-22/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21,23)
InChIKeyCZZSOPUXYMOXBT-UHFFFAOYSA-N
XLogP3.08
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 23965692
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55311352
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23931447
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513896
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513656
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 55313713) is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is Cc1csc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)n1.
What is the InChIKey of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is CZZSOPUXYMOXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S2/c1-12-11-28-18(20-12)21-16(23)10-27-17(24)13-5-6-14(19)15(9-13)29(25,26)22-7-3-2-4-8-22/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21,23).
What are the key properties of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 457.96 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55313713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).