(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C18H23N3O4S — CID 153011471

IUPAC(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)C2=C(c3ccncc3)[C@@H]3CCC2O3)CC1
InChIInChI=1S/C18H23N3O4S/c1-26(23,24)21-10-6-13(7-11-21)20-18(22)17-15-3-2-14(25-15)16(17)12-4-8-19-9-5-12/h4-5,8-9,13-15H,2-3,6-7,10-11H2,1H3,(H,20,22)/t14-,15?/m0/s1
InChIKeyVADJZJRTKWYRMW-MLCCFXAWSA-N
MW377.47 g/mol
LogP0.94
Rot. Bonds4

About (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 153011471) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID153011471
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)C2=C(c3ccncc3)[C@@H]3CCC2O3)CC1
InChIInChI=1S/C18H23N3O4S/c1-26(23,24)21-10-6-13(7-11-21)20-18(22)17-15-3-2-14(25-15)16(17)12-4-8-19-9-5-12/h4-5,8-9,13-15H,2-3,6-7,10-11H2,1H3,(H,20,22)/t14-,15?/m0/s1
InChIKeyVADJZJRTKWYRMW-MLCCFXAWSA-N
XLogP0.94
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide with MolForge

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Related Compounds

N-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
CID 3218770
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203
5-methyl-N-(1-methylsulfonylpiperidin-4-yl)furan-2-carboxamide
CID 47157349
4-amino-N-(1-methylsulfonylpiperidin-4-yl)benzamide;hydrochloride
CID 119699919
2-(methylamino)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 61378831
2,6-dichloro-N-(1-methylsulfonylpiperidin-4-yl)pyridine-4-carboxamide
CID 60734326
4-methoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999639
6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2-carboxamide
CID 115497114
6-chloro-3-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2-carboxamide
CID 170610856
2,3-difluoro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 62660672
2,5-dichloro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 108561587
3-methyl-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 3218769

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 153011471) is (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is CS(=O)(=O)N1CCC(NC(=O)C2=C(c3ccncc3)[C@@H]3CCC2O3)CC1.
What is the InChIKey of (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is VADJZJRTKWYRMW-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-26(23,24)21-10-6-13(7-11-21)20-18(22)17-15-3-2-14(25-15)16(17)12-4-8-19-9-5-12/h4-5,8-9,13-15H,2-3,6-7,10-11H2,1H3,(H,20,22)/t14-,15?/m0/s1.
What are the key properties of (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 153011471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).