N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide

C21H26N4O3 — CID 137150690

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
SMILESCC1(C)Cc2cc(CNC(=O)N3CCCC(c4cc(=O)[nH]cn4)C3)ccc2O1
InChIInChI=1S/C21H26N4O3/c1-21(2)10-16-8-14(5-6-18(16)28-21)11-22-20(27)25-7-3-4-15(12-25)17-9-19(26)24-13-23-17/h5-6,8-9,13,15H,3-4,7,10-12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyGJUVLADCFUTSHI-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.57
Rot. Bonds3

About N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide (PubChem CID 137150690) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
PubChem CID137150690
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
SMILESCC1(C)Cc2cc(CNC(=O)N3CCCC(c4cc(=O)[nH]cn4)C3)ccc2O1
InChIInChI=1S/C21H26N4O3/c1-21(2)10-16-8-14(5-6-18(16)28-21)11-22-20(27)25-7-3-4-15(12-25)17-9-19(26)24-13-23-17/h5-6,8-9,13,15H,3-4,7,10-12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyGJUVLADCFUTSHI-UHFFFAOYSA-N
XLogP2.57
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 126431118
(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137043793
3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137028643
N-(2-cyclooctylethyl)-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137150709
4-[(3S)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136801295
N-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]acetamide
CID 119129103
(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137027866
(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137222493
4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 135882181
1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093546
(5S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 125178880
1-cyclohexyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]triazole-4-carboxamide
CID 56912716

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide (CID 137150690) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide is CC1(C)Cc2cc(CNC(=O)N3CCCC(c4cc(=O)[nH]cn4)C3)ccc2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The InChIKey is GJUVLADCFUTSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2)10-16-8-14(5-6-18(16)28-21)11-22-20(27)25-7-3-4-15(12-25)17-9-19(26)24-13-23-17/h5-6,8-9,13,15H,3-4,7,10-12H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 137150690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).