N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide

C21H25N3O6S — CID 53068467

IUPACN-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCC(Cc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C21H25N3O6S/c1-14(11-16-3-2-10-29-16)22-21(26)15-6-8-24(9-7-15)31(27,28)17-4-5-19-18(12-17)23-20(25)13-30-19/h2-5,10,12,14-15H,6-9,11,13H2,1H3,(H,22,26)(H,23,25)
InChIKeyLGKSBFQCTMYCKS-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.76
Rot. Bonds6

About N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide

N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 53068467) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID53068467
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCC(Cc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C21H25N3O6S/c1-14(11-16-3-2-10-29-16)22-21(26)15-6-8-24(9-7-15)31(27,28)17-4-5-19-18(12-17)23-20(25)13-30-19/h2-5,10,12,14-15H,6-9,11,13H2,1H3,(H,22,26)(H,23,25)
InChIKeyLGKSBFQCTMYCKS-UHFFFAOYSA-N
XLogP1.76
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329256
N-[1-(furan-2-yl)propan-2-yl]-1-(1-methylindol-5-yl)sulfonylpiperidine-4-carboxamide
CID 20966138
N-[(2R)-1-(furan-2-yl)propan-2-yl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 95085354
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692
N-[(2S)-1-(furan-2-yl)propan-2-yl]-1-sulfamoylpiperidine-4-carboxamide
CID 32598215
N-(furan-2-ylmethyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068494
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide (CID 53068467) is N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide is CC(Cc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is LGKSBFQCTMYCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(11-16-3-2-10-29-16)22-21(26)15-6-8-24(9-7-15)31(27,28)17-4-5-19-18(12-17)23-20(25)13-30-19/h2-5,10,12,14-15H,6-9,11,13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53068467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).