N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide

C18H27N3O3S — CID 54177071

IUPACN-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
SMILESCS(=O)(=O)N1CCC(CCCCNC(=O)C=Cc2cccnc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)21-13-9-16(10-14-21)5-2-3-12-20-18(22)8-7-17-6-4-11-19-15-17/h4,6-8,11,15-16H,2-3,5,9-10,12-14H2,1H3,(H,20,22)
InChIKeyOZDDODZSMNLZCZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.05
Rot. Bonds8

About N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide

N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 54177071) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID54177071
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
SMILESCS(=O)(=O)N1CCC(CCCCNC(=O)C=Cc2cccnc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)21-13-9-16(10-14-21)5-2-3-12-20-18(22)8-7-17-6-4-11-19-15-17/h4,6-8,11,15-16H,2-3,5,9-10,12-14H2,1H3,(H,20,22)
InChIKeyOZDDODZSMNLZCZ-UHFFFAOYSA-N
XLogP2.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 174371307
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate
CID 134458747
(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 163468241
[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate
CID 175007745
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
(Z)-N-[4-[4-(9H-fluoren-9-yl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595349
(E)-N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 15616538

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide (CID 54177071) is N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide is CS(=O)(=O)N1CCC(CCCCNC(=O)C=Cc2cccnc2)CC1.
What is the InChIKey of N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is OZDDODZSMNLZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-25(23,24)21-13-9-16(10-14-21)5-2-3-12-20-18(22)8-7-17-6-4-11-19-15-17/h4,6-8,11,15-16H,2-3,5,9-10,12-14H2,1H3,(H,20,22).
What are the key properties of N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide?
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 365.50 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 54177071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).