4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide

C28H34N4O5 — CID 46020701

IUPAC4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(C(NC(=O)c3ccc4c(c3)OCO4)C(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H34N4O5/c1-19-5-8-22(9-6-19)29-28(35)32-15-11-20(12-16-32)25(27(34)31-13-3-2-4-14-31)30-26(33)21-7-10-23-24(17-21)37-18-36-23/h5-10,17,20,25H,2-4,11-16,18H2,1H3,(H,29,35)(H,30,33)
InChIKeySSMKWIVUJUHINA-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.78
Rot. Bonds5

About 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide

4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide (PubChem CID 46020701) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
PubChem CID46020701
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(C(NC(=O)c3ccc4c(c3)OCO4)C(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H34N4O5/c1-19-5-8-22(9-6-19)29-28(35)32-15-11-20(12-16-32)25(27(34)31-13-3-2-4-14-31)30-26(33)21-7-10-23-24(17-21)37-18-36-23/h5-10,17,20,25H,2-4,11-16,18H2,1H3,(H,29,35)(H,30,33)
InChIKeySSMKWIVUJUHINA-UHFFFAOYSA-N
XLogP3.78
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46020757
N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019937
N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 46020009
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46019879
N-[(1R)-2-morpholin-4-yl-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198761
N-[(1S)-2-morpholin-4-yl-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198760
4-[1-(3-methylbutanoylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 46032282
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198559
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019895
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide (CID 46020701) is 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(C(NC(=O)c3ccc4c(c3)OCO4)C(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The InChIKey is SSMKWIVUJUHINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-19-5-8-22(9-6-19)29-28(35)32-15-11-20(12-16-32)25(27(34)31-13-3-2-4-14-31)30-26(33)21-7-10-23-24(17-21)37-18-36-23/h5-10,17,20,25H,2-4,11-16,18H2,1H3,(H,29,35)(H,30,33).
What are the key properties of 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 46020701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).