N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C22H33N3O6S — CID 93200661

IUPACN-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C22H33N3O6S/c1-14(2)12-23-22(27)20(16-7-9-25(10-8-16)32(28,29)15(3)4)24-21(26)17-5-6-18-19(11-17)31-13-30-18/h5-6,11,14-16,20H,7-10,12-13H2,1-4H3,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyKKQFUBFOLNWDSV-FQEVSTJZSA-N
MW467.59 g/mol
LogP1.74
Rot. Bonds8

About N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93200661) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93200661
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC NameN-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C22H33N3O6S/c1-14(2)12-23-22(27)20(16-7-9-25(10-8-16)32(28,29)15(3)4)24-21(26)17-5-6-18-19(11-17)31-13-30-18/h5-6,11,14-16,20H,7-10,12-13H2,1-4H3,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyKKQFUBFOLNWDSV-FQEVSTJZSA-N
XLogP1.74
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46020849
N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200450
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198486
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-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196564
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-fluorobenzamide
CID 42840203
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
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)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 93200691

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 93200661) is N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CC(C)CNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KKQFUBFOLNWDSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-14(2)12-23-22(27)20(16-7-9-25(10-8-16)32(28,29)15(3)4)24-21(26)17-5-6-18-19(11-17)31-13-30-18/h5-6,11,14-16,20H,7-10,12-13H2,1-4H3,(H,23,27)(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93200661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).