methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate

C13H18ClN3O3S — CID 115885993

IUPACmethyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C(=O)N2CCCCC2)nc1Cl
InChIInChI=1S/C13H18ClN3O3S/c1-8(11(18)17-6-4-3-5-7-17)15-13-16-10(14)9(21-13)12(19)20-2/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyXVSSKRIQTNPOCQ-UHFFFAOYSA-N
MW331.83 g/mol
LogP2.40
Rot. Bonds4

About methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 115885993) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
PubChem CID115885993
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Namemethyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C(=O)N2CCCCC2)nc1Cl
InChIInChI=1S/C13H18ClN3O3S/c1-8(11(18)17-6-4-3-5-7-17)15-13-16-10(14)9(21-13)12(19)20-2/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyXVSSKRIQTNPOCQ-UHFFFAOYSA-N
XLogP2.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475
methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 133310996
2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113350190
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844917
methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 115886104
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 62119442
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 107854329

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate (CID 115885993) is methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)C(=O)N2CCCCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is XVSSKRIQTNPOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-8(11(18)17-6-4-3-5-7-17)15-13-16-10(14)9(21-13)12(19)20-2/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 331.83 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115885993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).