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

C23H27N3O5S — CID 93198662

IUPACN-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-9-24-22(28)20(25-21(27)16-5-6-17-18(13-16)31-14-30-17)15-7-10-26(11-8-15)23(29)19-4-3-12-32-19/h3-6,12-13,15,20H,2,7-11,14H2,1H3,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyMBIXIWLZGYSGBV-HXUWFJFHSA-N
MW457.55 g/mol
LogP2.65
Rot. Bonds7

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

N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198662) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93198662
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-9-24-22(28)20(25-21(27)16-5-6-17-18(13-16)31-14-30-17)15-7-10-26(11-8-15)23(29)19-4-3-12-32-19/h3-6,12-13,15,20H,2,7-11,14H2,1H3,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyMBIXIWLZGYSGBV-HXUWFJFHSA-N
XLogP2.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
4-fluoro-N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]benzamide
CID 93178723
N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713
N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198661
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-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019927
N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019937
N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]thiophene-2-carboxamide
CID 46020204
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019942
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198486

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 93198662) is N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is CCCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MBIXIWLZGYSGBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-9-24-22(28)20(25-21(27)16-5-6-17-18(13-16)31-14-30-17)15-7-10-26(11-8-15)23(29)19-4-3-12-32-19/h3-6,12-13,15,20H,2,7-11,14H2,1H3,(H,24,28)(H,25,27)/t20-/m1/s1.
What are the key properties of N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).