ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate

C17H25N3O4S — CID 135794515

IUPACethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H](C(=O)OCC)C2)n1
InChIInChI=1S/C17H25N3O4S/c1-3-6-13-9-14(21)19-17(18-13)25-11-15(22)20-8-5-7-12(10-20)16(23)24-4-2/h9,12H,3-8,10-11H2,1-2H3,(H,18,19,21)/t12-/m0/s1
InChIKeyPEQWLRCITIMPAF-LBPRGKRZSA-N
MW367.47 g/mol
LogP1.62
Rot. Bonds7

About ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 135794515) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID135794515
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nameethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H](C(=O)OCC)C2)n1
InChIInChI=1S/C17H25N3O4S/c1-3-6-13-9-14(21)19-17(18-13)25-11-15(22)20-8-5-7-12(10-20)16(23)24-4-2/h9,12H,3-8,10-11H2,1-2H3,(H,18,19,21)/t12-/m0/s1
InChIKeyPEQWLRCITIMPAF-LBPRGKRZSA-N
XLogP1.62
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate (CID 135794515) is ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate is CCCc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H](C(=O)OCC)C2)n1.
What is the InChIKey of ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is PEQWLRCITIMPAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-3-6-13-9-14(21)19-17(18-13)25-11-15(22)20-8-5-7-12(10-20)16(23)24-4-2/h9,12H,3-8,10-11H2,1-2H3,(H,18,19,21)/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 135794515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).