N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C27H33N3O5 — CID 93198661

IUPACN-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H33N3O5/c1-2-14-28-27(33)25(29-26(32)21-9-10-22-23(17-21)35-18-34-22)20-12-15-30(16-13-20)24(31)11-8-19-6-4-3-5-7-19/h3-7,9-10,17,20,25H,2,8,11-16,18H2,1H3,(H,28,33)(H,29,32)/t25-/m0/s1
InChIKeyKNZYORPYHPPDHV-VWLOTQADSA-N
MW479.58 g/mol
LogP2.91
Rot. Bonds9

About N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198661) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93198661
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H33N3O5/c1-2-14-28-27(33)25(29-26(32)21-9-10-22-23(17-21)35-18-34-22)20-12-15-30(16-13-20)24(31)11-8-19-6-4-3-5-7-19/h3-7,9-10,17,20,25H,2,8,11-16,18H2,1H3,(H,28,33)(H,29,32)/t25-/m0/s1
InChIKeyKNZYORPYHPPDHV-VWLOTQADSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840381
N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[(1R)-2-morpholin-4-yl-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198755
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840370
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713
N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198662
N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198774
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019925
4-fluoro-N-[(1R)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(propylamino)ethyl]benzamide
CID 93178750
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
4-methoxy-N-[2-(3-methoxypropylamino)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]benzamide
CID 46019541

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 93198661) is N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide is CCCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KNZYORPYHPPDHV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-2-14-28-27(33)25(29-26(32)21-9-10-22-23(17-21)35-18-34-22)20-12-15-30(16-13-20)24(31)11-8-19-6-4-3-5-7-19/h3-7,9-10,17,20,25H,2,8,11-16,18H2,1H3,(H,28,33)(H,29,32)/t25-/m0/s1.
What are the key properties of N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).