1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

C24H26N6O4 — CID 118051750

IUPAC1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESCc1c(C(O)CN2CCC(C(=O)Nc3cccc(-n4cnnn4)c3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H26N6O4/c1-15-19(5-6-20-21(15)13-34-24(20)33)22(31)12-29-9-7-16(8-10-29)23(32)26-17-3-2-4-18(11-17)30-14-25-27-28-30/h2-6,11,14,16,22,31H,7-10,12-13H2,1H3,(H,26,32)
InChIKeyGDMWONCCFCIAPV-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.03
Rot. Bonds6

About 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 118051750) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
PubChem CID118051750
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESCc1c(C(O)CN2CCC(C(=O)Nc3cccc(-n4cnnn4)c3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H26N6O4/c1-15-19(5-6-20-21(15)13-34-24(20)33)22(31)12-29-9-7-16(8-10-29)23(32)26-17-3-2-4-18(11-17)30-14-25-27-28-30/h2-6,11,14,16,22,31H,7-10,12-13H2,1H3,(H,26,32)
InChIKeyGDMWONCCFCIAPV-UHFFFAOYSA-N
XLogP2.03
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-oxazol-4-yl)piperidine-4-carboxamide
CID 118050001
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158674895
N-(5-cyano-6-methyl-2-pyridinyl)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 137440307
N-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 90190428
N-[3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide
CID 118451526
N-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-2-carboxamide
CID 90190380
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557806
N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 158588295
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
N-[(3R,4S)-3-hydroxy-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
CID 131966443
N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 43702817

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (CID 118051750) is 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is Cc1c(C(O)CN2CCC(C(=O)Nc3cccc(-n4cnnn4)c3)CC2)ccc2c1COC2=O.
What is the InChIKey of 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is GDMWONCCFCIAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-15-19(5-6-20-21(15)13-34-24(20)33)22(31)12-29-9-7-16(8-10-29)23(32)26-17-3-2-4-18(11-17)30-14-25-27-28-30/h2-6,11,14,16,22,31H,7-10,12-13H2,1H3,(H,26,32).
What are the key properties of 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 118051750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).