[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C17H22N2O5S — CID 8561895

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)s1
InChIInChI=1S/C17H22N2O5S/c1-11-4-6-14(25-11)13(20)5-7-16(22)24-10-15(21)19-8-2-3-12(9-19)17(18)23/h4,6,12H,2-3,5,7-10H2,1H3,(H2,18,23)/t12-/m0/s1
InChIKeyVGMAAIMZIRDBIA-LBPRGKRZSA-N
MW366.44 g/mol
LogP1.29
Rot. Bonds7

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 8561895) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID8561895
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)s1
InChIInChI=1S/C17H22N2O5S/c1-11-4-6-14(25-11)13(20)5-7-16(22)24-10-15(21)19-8-2-3-12(9-19)17(18)23/h4,6,12H,2-3,5,7-10H2,1H3,(H2,18,23)/t12-/m0/s1
InChIKeyVGMAAIMZIRDBIA-LBPRGKRZSA-N
XLogP1.29
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8588484
[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523920
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 9335249
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
(2-oxo-2-piperidin-1-ylethyl) 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 35726305
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367799
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 8578622
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 9201496
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 9200082
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 8561895) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)s1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is VGMAAIMZIRDBIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-11-4-6-14(25-11)13(20)5-7-16(22)24-10-15(21)19-8-2-3-12(9-19)17(18)23/h4,6,12H,2-3,5,7-10H2,1H3,(H2,18,23)/t12-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 366.44 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 8561895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).