N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide

C13H16N2O4S — CID 172853666

IUPACN-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cnccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O4S/c1-2-13(16)15-11-9-14-6-3-12(11)19-10-4-7-20(17,18)8-5-10/h2-3,6,9-10H,1,4-5,7-8H2,(H,15,16)
InChIKeyYKFRETXXDYOGNN-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.16
Rot. Bonds4

About N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide

N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide (PubChem CID 172853666) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide
PubChem CID172853666
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cnccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O4S/c1-2-13(16)15-11-9-14-6-3-12(11)19-10-4-7-20(17,18)8-5-10/h2-3,6,9-10H,1,4-5,7-8H2,(H,15,16)
InChIKeyYKFRETXXDYOGNN-UHFFFAOYSA-N
XLogP1.16
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide 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-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199105
N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 63327303
N-(4-chloro-3-pyridinyl)prop-2-enamide
CID 83167019
N-[4-(hydroxymethyl)-3-pyridinyl]prop-2-enamide
CID 162345670
N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide
CID 150644180
N-(4-cyclobutyloxy-3-fluorophenyl)-2-(prop-2-enoylamino)benzamide
CID 166420649
6-(2,6-difluorophenyl)-N-(4-piperidin-4-yloxy-3-pyridinyl)pyridine-2-carboxamide
CID 71262676
4-phenoxythiane 1,1-dioxide
CID 141273372
N-[4-(1-carbamoylpiperidin-4-yl)oxy-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 71262725
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-cyclopropyloxyphenyl]prop-2-enamide
CID 87055677
N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide
CID 145022818
N-(3-amino-4-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 64913582

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide (CID 172853666) is N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cnccc1OC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide?
The InChIKey is YKFRETXXDYOGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-13(16)15-11-9-14-6-3-12(11)19-10-4-7-20(17,18)8-5-10/h2-3,6,9-10H,1,4-5,7-8H2,(H,15,16).
What are the key properties of N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide?
N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide has a molecular weight of 296.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 172853666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).