N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C23H25N3O6 — CID 93198696

IUPACN-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H25N3O6/c1-2-9-24-22(28)20(25-21(27)16-5-6-17-19(13-16)32-14-31-17)15-7-10-26(11-8-15)23(29)18-4-3-12-30-18/h2-6,12-13,15,20H,1,7-11,14H2,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyCXJIDDNZDNFDAA-HXUWFJFHSA-N
MW439.47 g/mol
LogP1.96
Rot. Bonds7

About N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198696) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93198696
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC NameN-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H25N3O6/c1-2-9-24-22(28)20(25-21(27)16-5-6-17-19(13-16)32-14-31-17)15-7-10-26(11-8-15)23(29)18-4-3-12-30-18/h2-6,12-13,15,20H,1,7-11,14H2,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyCXJIDDNZDNFDAA-HXUWFJFHSA-N
XLogP1.96
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198583
N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840381
N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198695
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide
CID 46020083
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198661
N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198662
N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 42840460
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 93198696) is N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide is C=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CXJIDDNZDNFDAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-2-9-24-22(28)20(25-21(27)16-5-6-17-19(13-16)32-14-31-17)15-7-10-26(11-8-15)23(29)18-4-3-12-30-18/h2-6,12-13,15,20H,1,7-11,14H2,(H,24,28)(H,25,27)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).