2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid

C13H18N4O3S — CID 104569240

IUPAC2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3S/c18-11(8-21-9-12(19)20)16-10-2-6-17(7-3-10)13-14-4-1-5-15-13/h1,4-5,10H,2-3,6-9H2,(H,16,18)(H,19,20)
InChIKeyLUXDLDNJRDTIJP-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.38
Rot. Bonds6

About 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid (PubChem CID 104569240) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid
PubChem CID104569240
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3S/c18-11(8-21-9-12(19)20)16-10-2-6-17(7-3-10)13-14-4-1-5-15-13/h1,4-5,10H,2-3,6-9H2,(H,16,18)(H,19,20)
InChIKeyLUXDLDNJRDTIJP-UHFFFAOYSA-N
XLogP0.38
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705373
2-(4-phenylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55721980
2-amino-N-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]acetamide
CID 60846789
2-(4-methylpiperazin-1-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 140936797
2-(2,6-dichlorophenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705364
2-(methylamino)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62639471
2-(3-methylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 110712574
(3S)-3-cyclohexyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)butanamide
CID 94816783
2,2-diphenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705535
2-(2,5-dimethylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 154779927
3-chloro-2-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62728860
N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108950957

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid (CID 104569240) is 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid?
The InChIKey is LUXDLDNJRDTIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-11(8-21-9-12(19)20)16-10-2-6-17(7-3-10)13-14-4-1-5-15-13/h1,4-5,10H,2-3,6-9H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid has a molecular weight of 310.38 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).