(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide

C22H28N4O2 — CID 42371342

IUPAC(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)[C@H]2CCCN(C)C2)C3)n1
InChIInChI=1S/C22H28N4O2/c1-14-10-15(2)25-21(24-14)19-8-4-6-16-11-18(28-20(16)19)12-23-22(27)17-7-5-9-26(3)13-17/h4,6,8,10,17-18H,5,7,9,11-13H2,1-3H3,(H,23,27)/t17-,18-/m0/s1
InChIKeyAKYRJSNWLNNYOH-ROUUACIJSA-N
MW380.49 g/mol
LogP2.52
Rot. Bonds4

About (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide

(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide (PubChem CID 42371342) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
PubChem CID42371342
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)[C@H]2CCCN(C)C2)C3)n1
InChIInChI=1S/C22H28N4O2/c1-14-10-15(2)25-21(24-14)19-8-4-6-16-11-18(28-20(16)19)12-23-22(27)17-7-5-9-26(3)13-17/h4,6,8,10,17-18H,5,7,9,11-13H2,1-3H3,(H,23,27)/t17-,18-/m0/s1
InChIKeyAKYRJSNWLNNYOH-ROUUACIJSA-N
XLogP2.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-pyridin-2-yl-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxamide
CID 45166766
methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 45210226
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopropanecarboxamide
CID 45207708
N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide
CID 42484271
(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
CID 42326405
3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42213797
(3R)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748940
(3S)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748941
1-butanoyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidine-3-carboxamide
CID 47065746
(3S)-1-butanoyl-N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-3-carboxamide
CID 94648221
N-[[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 45237594
(3S)-N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 42360420

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide (CID 42371342) is (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide is Cc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)[C@H]2CCCN(C)C2)C3)n1.
What is the InChIKey of (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is AKYRJSNWLNNYOH-ROUUACIJSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14-10-15(2)25-21(24-14)19-8-4-6-16-11-18(28-20(16)19)12-23-22(27)17-7-5-9-26(3)13-17/h4,6,8,10,17-18H,5,7,9,11-13H2,1-3H3,(H,23,27)/t17-,18-/m0/s1.
What are the key properties of (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 42371342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).