ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C23H31N3O6S — CID 74228363

IUPACethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)c2ccc(NC(=O)CSC(C)C)cc2)CC1
InChIInChI=1S/C23H31N3O6S/c1-4-31-22(29)19-13-32-23(30)26(19)18-9-11-25(12-10-18)21(28)16-5-7-17(8-6-16)24-20(27)14-33-15(2)3/h5-8,15,18-19H,4,9-14H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJMORJOFVFRGFJL-IBGZPJMESA-N
MW477.58 g/mol
LogP2.76
Rot. Bonds8

About ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 74228363) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID74228363
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nameethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)c2ccc(NC(=O)CSC(C)C)cc2)CC1
InChIInChI=1S/C23H31N3O6S/c1-4-31-22(29)19-13-32-23(30)26(19)18-9-11-25(12-10-18)21(28)16-5-7-17(8-6-16)24-20(27)14-33-15(2)3/h5-8,15,18-19H,4,9-14H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJMORJOFVFRGFJL-IBGZPJMESA-N
XLogP2.76
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl]-2-propan-2-ylsulfanylacetamide
CID 3831348
N-[4-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl]-2-propan-2-ylsulfanylacetamide
CID 3854247
ethyl 3-[1-(naphthalen-2-ylcarbamoyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3853921
ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 4513296
ethyl 2-oxo-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3816107
ethyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3791424
ethyl (4S)-2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 74229563
ethyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3682418
ethyl 3-[1-[(2-methoxycarbonylphenyl)carbamoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3811122
ethyl 3-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3805310
ethyl 3-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3871192
ethyl (4S)-3-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 74226224

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 74228363) is ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is CCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)c2ccc(NC(=O)CSC(C)C)cc2)CC1.
What is the InChIKey of ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is JMORJOFVFRGFJL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-4-31-22(29)19-13-32-23(30)26(19)18-9-11-25(12-10-18)21(28)16-5-7-17(8-6-16)24-20(27)14-33-15(2)3/h5-8,15,18-19H,4,9-14H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-oxo-3-[1-[4-[(2-propan-2-ylsulfanylacetyl)amino]benzoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74228363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).