N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide

C25H37N3O4S — CID 89238925

IUPACN-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C1(C)C
InChIInChI=1S/C25H37N3O4S/c1-6-22(29)26-21-18-24(2,3)28(25(21,4)5)33(31,32)20-14-16-27(17-15-20)23(30)13-12-19-10-8-7-9-11-19/h6-11,20-21H,1,12-18H2,2-5H3,(H,26,29)
InChIKeyXKZYJUNJPSOISF-UHFFFAOYSA-N
MW475.66 g/mol
LogP2.87
Rot. Bonds7

About N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide

N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 89238925) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
PubChem CID89238925
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC NameN-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C1(C)C
InChIInChI=1S/C25H37N3O4S/c1-6-22(29)26-21-18-24(2,3)28(25(21,4)5)33(31,32)20-14-16-27(17-15-20)23(30)13-12-19-10-8-7-9-11-19/h6-11,20-21H,1,12-18H2,2-5H3,(H,26,29)
InChIKeyXKZYJUNJPSOISF-UHFFFAOYSA-N
XLogP2.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035
N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89236692
N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide
CID 89237621
N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89237160
4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide
CID 89237815
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
(2R)-2-amino-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide
CID 119295787
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824

Frequently Asked Questions

What is the IUPAC name of N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide (CID 89238925) is N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C1(C)C.
What is the InChIKey of N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is XKZYJUNJPSOISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-6-22(29)26-21-18-24(2,3)28(25(21,4)5)33(31,32)20-14-16-27(17-15-20)23(30)13-12-19-10-8-7-9-11-19/h6-11,20-21H,1,12-18H2,2-5H3,(H,26,29).
What are the key properties of N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 475.66 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89238925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).