(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

C18H20N4O2 — CID 97438463

IUPAC(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)COC2)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H20N4O2/c23-18(21-16-4-3-14-10-24-11-15(14)8-16)22-7-1-2-13(9-22)17-5-6-19-12-20-17/h3-6,8,12-13H,1-2,7,9-11H2,(H,21,23)/t13-/m0/s1
InChIKeyPRRRHYQJDOFTRQ-ZDUSSCGKSA-N
MW324.38 g/mol
LogP2.92
Rot. Bonds2

About (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide (PubChem CID 97438463) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
PubChem CID97438463
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)COC2)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H20N4O2/c23-18(21-16-4-3-14-10-24-11-15(14)8-16)22-7-1-2-13(9-22)17-5-6-19-12-20-17/h3-6,8,12-13H,1-2,7,9-11H2,(H,21,23)/t13-/m0/s1
InChIKeyPRRRHYQJDOFTRQ-ZDUSSCGKSA-N
XLogP2.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-fluorophenyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125157690
(3R)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
CID 125157620
(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97349988
(3S)-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125177080
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925
(3R)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 124516055
(3S)-N-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125168484
N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 72872019
N-[4-(hydroxymethyl)phenyl]-4-pyrimidin-4-ylpiperidine-1-carboxamide
CID 166262556
(3R)-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126445256
(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126437475
(3S)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126440384

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The IUPAC name of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide (CID 97438463) is (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide is O=C(Nc1ccc2c(c1)COC2)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The InChIKey is PRRRHYQJDOFTRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-18(21-16-4-3-14-10-24-11-15(14)8-16)22-7-1-2-13(9-22)17-5-6-19-12-20-17/h3-6,8,12-13H,1-2,7,9-11H2,(H,21,23)/t13-/m0/s1.
What are the key properties of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide?
(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 97438463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).