N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide

C18H23N3O2S — CID 166424726

IUPACN-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccsc1C)Cc1ccnn1C1CCOCC1
InChIInChI=1S/C18H23N3O2S/c1-3-18(22)20(12-15-7-11-24-14(15)2)13-17-4-8-19-21(17)16-5-9-23-10-6-16/h3-4,7-8,11,16H,1,5-6,9-10,12-13H2,2H3
InChIKeyXIBMVWHMCLSJSK-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.32
Rot. Bonds6

About N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide

N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide (PubChem CID 166424726) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide
PubChem CID166424726
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccsc1C)Cc1ccnn1C1CCOCC1
InChIInChI=1S/C18H23N3O2S/c1-3-18(22)20(12-15-7-11-24-14(15)2)13-17-4-8-19-21(17)16-5-9-23-10-6-16/h3-4,7-8,11,16H,1,5-6,9-10,12-13H2,2H3
InChIKeyXIBMVWHMCLSJSK-UHFFFAOYSA-N
XLogP3.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(thian-4-yl)pyrazol-3-yl]acetic acid
CID 84735820
3-methyl-1-(oxan-4-yl)thieno[3,2-d]pyrazole
CID 141129709
N-ethyl-5-methyl-1-(oxan-4-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide
CID 167873300
N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide
CID 166431556
5-ethyl-3-methyl-1-(oxan-4-yl)pyrazole
CID 170965692
N-[(2-methylphenyl)methyl]-2-(oxan-4-yl)-N-prop-2-enylacetamide
CID 50984697
2-(2-methylthiophen-3-yl)acetic acid
CID 768693
5-methyl-1-(oxan-4-yl)-N-[1-(1,3-thiazol-2-yl)propyl]pyrazol-4-amine
CID 167774575
3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 82742607
5-ethynyl-1-(oxan-4-yl)pyrazole
CID 155821915
2-(oxan-4-yl)pyrazole-3-sulfonyl chloride
CID 84737715
N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
CID 166423690

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide (CID 166424726) is N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide is C=CC(=O)N(Cc1ccsc1C)Cc1ccnn1C1CCOCC1.
What is the InChIKey of N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide?
The InChIKey is XIBMVWHMCLSJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-18(22)20(12-15-7-11-24-14(15)2)13-17-4-8-19-21(17)16-5-9-23-10-6-16/h3-4,7-8,11,16H,1,5-6,9-10,12-13H2,2H3.
What are the key properties of N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide?
N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide has a molecular weight of 345.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiophen-3-yl)methyl]-N-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 166424726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).