2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C25H35ClFN3O3S — CID 166750610

IUPAC2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESC=C[C@@]1(F)C2(CCCO2)C(=O)S1(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1
InChIInChI=1S/C25H35ClFN3O3S/c1-5-25(27)24(13-7-16-33-24)23(32)34(25,4)17-6-8-18-11-14-30(15-12-18)20-10-9-19(21(26)28-20)22(31)29(2)3/h5,9-10,18H,1,6-8,11-17H2,2-4H3/t24?,25-/m0/s1
InChIKeyQJPPLYBAKKGDMS-BBMPLOMVSA-N
MW512.09 g/mol
LogP4.81
Rot. Bonds7

About 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 166750610) has the molecular formula C25H35ClFN3O3S and a molecular weight of 512.09 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID166750610
Molecular FormulaC25H35ClFN3O3S
Molecular Weight512.09 g/mol
Exact Mass511.21
IUPAC Name2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESC=C[C@@]1(F)C2(CCCO2)C(=O)S1(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1
InChIInChI=1S/C25H35ClFN3O3S/c1-5-25(27)24(13-7-16-33-24)23(32)34(25,4)17-6-8-18-11-14-30(15-12-18)20-10-9-19(21(26)28-20)22(31)29(2)3/h5,9-10,18H,1,6-8,11-17H2,2-4H3/t24?,25-/m0/s1
InChIKeyQJPPLYBAKKGDMS-BBMPLOMVSA-N
XLogP4.81
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.09
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146316190
2-chloro-6-[4-(3-hydroxypropyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;ethane
CID 142321263
2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 146316172
2-chloro-N,N-dimethyl-6-[4-[3-[(1-phenylcyclopentanecarbonyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 134437536
6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform
CID 142321325
(2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide
CID 166750704
2-chloro-6-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylpyridine-3-carboxamide
CID 166750593
2-chloro-N,N-dimethyl-6-[4-[3-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 142321357
2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 134437562
2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 134437316
2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 142321356
2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 166750695

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 166750610) is 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is C=C[C@@]1(F)C2(CCCO2)C(=O)S1(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1.
What is the InChIKey of 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is QJPPLYBAKKGDMS-BBMPLOMVSA-N. The full InChI is InChI=1S/C25H35ClFN3O3S/c1-5-25(27)24(13-7-16-33-24)23(32)34(25,4)17-6-8-18-11-14-30(15-12-18)20-10-9-19(21(26)28-20)22(31)29(2)3/h5,9-10,18H,1,6-8,11-17H2,2-4H3/t24?,25-/m0/s1.
What are the key properties of 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 512.09 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[3-[(3S)-3-ethenyl-3-fluoro-2-methyl-1-oxo-5-oxa-2λ4-thiaspiro[3.4]octan-2-yl]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 166750610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).