N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C19H21N3O3S — CID 45214672

IUPACN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1cn[nH]c1-c1cc2ccccc2o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N3O3S/c1-2-8-22(16-7-9-26(23,24)13-16)12-15-11-20-21-19(15)18-10-14-5-3-4-6-17(14)25-18/h2-6,10-11,16H,1,7-9,12-13H2,(H,20,21)
InChIKeyVWZKXZJFRMPCGJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.00
Rot. Bonds6

About N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 45214672) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound NameN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID45214672
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1cn[nH]c1-c1cc2ccccc2o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N3O3S/c1-2-8-22(16-7-9-26(23,24)13-16)12-15-11-20-21-19(15)18-10-14-5-3-4-6-17(14)25-18/h2-6,10-11,16H,1,7-9,12-13H2,(H,20,21)
InChIKeyVWZKXZJFRMPCGJ-UHFFFAOYSA-N
XLogP3.00
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 45214672) is N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN(Cc1cn[nH]c1-c1cc2ccccc2o1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is VWZKXZJFRMPCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-8-22(16-7-9-26(23,24)13-16)12-15-11-20-21-19(15)18-10-14-5-3-4-6-17(14)25-18/h2-6,10-11,16H,1,7-9,12-13H2,(H,20,21).
What are the key properties of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 371.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 45214672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).