ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

C20H31N3O3S — CID 45212007

IUPACethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CCCCO2)CCN(Cc2cnc(SC)nc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-3-25-18(24)20(12-17-6-4-5-11-26-17)7-9-23(10-8-20)15-16-13-21-19(27-2)22-14-16/h13-14,17H,3-12,15H2,1-2H3
InChIKeySZFNFBLGXZLKNT-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.30
Rot. Bonds7

About ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate (PubChem CID 45212007) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
PubChem CID45212007
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Nameethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CCCCO2)CCN(Cc2cnc(SC)nc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-3-25-18(24)20(12-17-6-4-5-11-26-17)7-9-23(10-8-20)15-16-13-21-19(27-2)22-14-16/h13-14,17H,3-12,15H2,1-2H3
InChIKeySZFNFBLGXZLKNT-UHFFFAOYSA-N
XLogP3.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate (CID 45212007) is ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate is CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cnc(SC)nc2)CC1.
What is the InChIKey of ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate?
The InChIKey is SZFNFBLGXZLKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-25-18(24)20(12-17-6-4-5-11-26-17)7-9-23(10-8-20)15-16-13-21-19(27-2)22-14-16/h13-14,17H,3-12,15H2,1-2H3.
What are the key properties of ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate?
ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate has a molecular weight of 393.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 45212007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).