N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide

C17H17FN2O3S — CID 124970015

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccnc(Cc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN2O3S/c18-14-3-1-2-12(8-14)9-16-10-13(4-6-19-16)17(21)20-15-5-7-24(22,23)11-15/h1-4,6,8,10,15H,5,7,9,11H2,(H,20,21)/t15-/m0/s1
InChIKeyJMUIACPLLPBMGW-HNNXBMFYSA-N
MW348.40 g/mol
LogP1.73
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide (PubChem CID 124970015) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide
PubChem CID124970015
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccnc(Cc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN2O3S/c18-14-3-1-2-12(8-14)9-16-10-13(4-6-19-16)17(21)20-15-5-7-24(22,23)11-15/h1-4,6,8,10,15H,5,7,9,11H2,(H,20,21)/t15-/m0/s1
InChIKeyJMUIACPLLPBMGW-HNNXBMFYSA-N
XLogP1.73
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 124989566
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109088375
2-[(3-fluorophenyl)methyl]-N-[(3R)-2-oxopiperidin-3-yl]pyridine-4-carboxamide
CID 125017627
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 51925377
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
4-N-(1,1-dioxothiolan-3-yl)-2-N-propylpyridine-2,4-dicarboxamide
CID 109077860
2-fluoro-N-[2-(3-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 61293442
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 124985180
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide (CID 124970015) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1ccnc(Cc2cccc(F)c2)c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide?
The InChIKey is JMUIACPLLPBMGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-14-3-1-2-12(8-14)9-16-10-13(4-6-19-16)17(21)20-15-5-7-24(22,23)11-15/h1-4,6,8,10,15H,5,7,9,11H2,(H,20,21)/t15-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 124970015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).