N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C20H21N3O4S — CID 42016181

IUPACN-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)NC1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N3O4S/c24-18(12-17-19(25)22-14-4-1-2-6-16(14)28-17)21-13-7-9-23(10-8-13)20(26)15-5-3-11-27-15/h1-6,11,13,17H,7-10,12H2,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyVHRAAULVHUSJFR-KRWDZBQOSA-N
MW399.47 g/mol
LogP2.50
Rot. Bonds4

About N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 42016181) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID42016181
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)NC1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N3O4S/c24-18(12-17-19(25)22-14-4-1-2-6-16(14)28-17)21-13-7-9-23(10-8-13)20(26)15-5-3-11-27-15/h1-6,11,13,17H,7-10,12H2,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyVHRAAULVHUSJFR-KRWDZBQOSA-N
XLogP2.50
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
N-(1-methylpiperidin-4-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 30837864
N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18146133
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329320
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
methyl 4-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 110820105
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17498127
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 18149429
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4779894

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 42016181) is N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is O=C(C[C@@H]1Sc2ccccc2NC1=O)NC1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is VHRAAULVHUSJFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-18(12-17-19(25)22-14-4-1-2-6-16(14)28-17)21-13-7-9-23(10-8-13)20(26)15-5-3-11-27-15/h1-6,11,13,17H,7-10,12H2,(H,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 42016181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).