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

C21H25N3O4S — CID 137448006

IUPAC4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2(O)CCN(CCc3ccc4c(c3C)COC4=O)CC2)sn1
InChIInChI=1S/C21H25N3O4S/c1-13-11-18(29-23-13)22-20(26)21(27)6-9-24(10-7-21)8-5-15-3-4-16-17(14(15)2)12-28-19(16)25/h3-4,11,27H,5-10,12H2,1-2H3,(H,22,26)
InChIKeyUKMAXYOXFGSMCD-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.44
Rot. Bonds5

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

4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide (PubChem CID 137448006) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide
PubChem CID137448006
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2(O)CCN(CCc3ccc4c(c3C)COC4=O)CC2)sn1
InChIInChI=1S/C21H25N3O4S/c1-13-11-18(29-23-13)22-20(26)21(27)6-9-24(10-7-21)8-5-15-3-4-16-17(14(15)2)12-28-19(16)25/h3-4,11,27H,5-10,12H2,1-2H3,(H,22,26)
InChIKeyUKMAXYOXFGSMCD-UHFFFAOYSA-N
XLogP2.44
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide
CID 122512121
2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
CID 145064614
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72725268
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 144557630
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 145069621
9-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-(1-methyl-6-oxopyridazin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 145074163
ethane;8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 145069684
N-(3-methoxy-1,2,4-thiadiazol-5-yl)-N-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 137448013
5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 145069647
4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 134549279
8-[2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 123737658
N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 118050101

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
The IUPAC name of 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide (CID 137448006) is 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide is Cc1cc(NC(=O)C2(O)CCN(CCc3ccc4c(c3C)COC4=O)CC2)sn1.
What is the InChIKey of 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
The InChIKey is UKMAXYOXFGSMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13-11-18(29-23-13)22-20(26)21(27)6-9-24(10-7-21)8-5-15-3-4-16-17(14(15)2)12-28-19(16)25/h3-4,11,27H,5-10,12H2,1-2H3,(H,22,26).
What are the key properties of 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide?
4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 137448006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).