1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C18H18N2O3S — CID 70106844

IUPAC1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(c1cccs1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C18H18N2O3S/c21-17(16-6-3-11-24-16)19-9-7-14(8-10-19)20-15-5-2-1-4-13(15)12-23-18(20)22/h1-6,11,14H,7-10,12H2
InChIKeyLDOLZTGDTQPJJH-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.51
Rot. Bonds2

About 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 70106844) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID70106844
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(c1cccs1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C18H18N2O3S/c21-17(16-6-3-11-24-16)19-9-7-14(8-10-19)20-15-5-2-1-4-13(15)12-23-18(20)22/h1-6,11,14H,7-10,12H2
InChIKeyLDOLZTGDTQPJJH-UHFFFAOYSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde
CID 86180170
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710651
1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 142998131
1-[1-(4-hydroxy-2-methoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70065555
1-cyclohexyl-4H-3,1-benzoxazin-2-one;ethane
CID 54165833
1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 10704740
1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68531327
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840434
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27260871
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217

Frequently Asked Questions

What is the IUPAC name of 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 70106844) is 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C(c1cccs1)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is LDOLZTGDTQPJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-17(16-6-3-11-24-16)19-9-7-14(8-10-19)20-15-5-2-1-4-13(15)12-23-18(20)22/h1-6,11,14H,7-10,12H2.
What are the key properties of 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 70106844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).