4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide

C23H34N4O4S — CID 89237815

IUPAC4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)C2CCN(C(=O)NCCc3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N4O4S/c1-3-21(28)25-23(2)12-17-27(18-13-23)32(30,31)20-10-15-26(16-11-20)22(29)24-14-9-19-7-5-4-6-8-19/h3-8,20H,1,9-18H2,2H3,(H,24,29)(H,25,28)
InChIKeyKQLZPTTXFKJSPS-UHFFFAOYSA-N
MW462.62 g/mol
LogP1.89
Rot. Bonds7

About 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide

4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide (PubChem CID 89237815) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide
PubChem CID89237815
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)C2CCN(C(=O)NCCc3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N4O4S/c1-3-21(28)25-23(2)12-17-27(18-13-23)32(30,31)20-10-15-26(16-11-20)22(29)24-14-9-19-7-5-4-6-8-19/h3-8,20H,1,9-18H2,2H3,(H,24,29)(H,25,28)
InChIKeyKQLZPTTXFKJSPS-UHFFFAOYSA-N
XLogP1.89
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552
N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]piperidine-1-carboxamide
CID 89237683
N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
CID 89236020
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029
N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89238925
4-(3,5-dimethylphenyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108874
N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide
CID 89237621
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
4-benzylsulfonyl-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 119105569
4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 92731410
2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
4-[[2-amino-4-methyl-5-methylidene-4-(2-methylpropyl)imidazol-1-yl]methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 145461739

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide?
The IUPAC name of 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide (CID 89237815) is 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide is C=CC(=O)NC1(C)CCN(S(=O)(=O)C2CCN(C(=O)NCCc3ccccc3)CC2)CC1.
What is the InChIKey of 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide?
The InChIKey is KQLZPTTXFKJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-3-21(28)25-23(2)12-17-27(18-13-23)32(30,31)20-10-15-26(16-11-20)22(29)24-14-9-19-7-5-4-6-8-19/h3-8,20H,1,9-18H2,2H3,(H,24,29)(H,25,28).
What are the key properties of 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide?
4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide is sourced from PubChem (CID 89237815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).