(2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide

C20H31N5O3 — CID 153382006

IUPAC(2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCCN[C@H]1COC1CCN(c2ncccn2)CC1)[C@@H]1CCCO1
InChIInChI=1S/C20H31N5O3/c26-19(18-5-2-13-27-18)24-16-4-1-8-21-17(16)14-28-15-6-11-25(12-7-15)20-22-9-3-10-23-20/h3,9-10,15-18,21H,1-2,4-8,11-14H2,(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyYEUYHWJJENBGSW-BZSNNMDCSA-N
MW389.50 g/mol
LogP0.88
Rot. Bonds6

About (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide

(2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide (PubChem CID 153382006) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
PubChem CID153382006
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name(2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCCN[C@H]1COC1CCN(c2ncccn2)CC1)[C@@H]1CCCO1
InChIInChI=1S/C20H31N5O3/c26-19(18-5-2-13-27-18)24-16-4-1-8-21-17(16)14-28-15-6-11-25(12-7-15)20-22-9-3-10-23-20/h3,9-10,15-18,21H,1-2,4-8,11-14H2,(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyYEUYHWJJENBGSW-BZSNNMDCSA-N
XLogP0.88
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide (CID 153382006) is (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide is O=C(N[C@H]1CCCN[C@H]1COC1CCN(c2ncccn2)CC1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
The InChIKey is YEUYHWJJENBGSW-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H31N5O3/c26-19(18-5-2-13-27-18)24-16-4-1-8-21-17(16)14-28-15-6-11-25(12-7-15)20-22-9-3-10-23-20/h3,9-10,15-18,21H,1-2,4-8,11-14H2,(H,24,26)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
(2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 153382006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).