4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid

C17H22N2O5S — CID 119251096

IUPAC4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-2-4-13(5-3-12)18-14(20)10-25-11-15(21)19-8-6-17(24,7-9-19)16(22)23/h2-5,24H,6-11H2,1H3,(H,18,20)(H,22,23)
InChIKeyAQEBZWGYTOCNEF-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.10
Rot. Bonds6

About 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid

4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 119251096) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID119251096
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-2-4-13(5-3-12)18-14(20)10-25-11-15(21)19-8-6-17(24,7-9-19)16(22)23/h2-5,24H,6-11H2,1H3,(H,18,20)(H,22,23)
InChIKeyAQEBZWGYTOCNEF-UHFFFAOYSA-N
XLogP1.10
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39162201
4-hydroxy-1-[(4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 56878672
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580438
2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 56786191
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 43057701
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909
(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
CID 122114902
N-(4-fluorophenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39161773
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51151586
4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid
CID 120528109

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid (CID 119251096) is 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid is Cc1ccc(NC(=O)CSCC(=O)N2CCC(O)(C(=O)O)CC2)cc1.
What is the InChIKey of 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is AQEBZWGYTOCNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-2-4-13(5-3-12)18-14(20)10-25-11-15(21)19-8-6-17(24,7-9-19)16(22)23/h2-5,24H,6-11H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid?
4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119251096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).