N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide

C21H19FN2O5S — CID 648727

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESO=C(CN(C(=O)C1CSC(=O)C1)c1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19FN2O5S/c22-15-3-1-2-4-16(15)24(21(27)14-8-20(26)30-11-14)10-19(25)23-9-13-5-6-17-18(7-13)29-12-28-17/h1-7,14H,8-12H2,(H,23,25)
InChIKeyWDBZPJJITBTJQJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.48
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide (PubChem CID 648727) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
PubChem CID648727
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESO=C(CN(C(=O)C1CSC(=O)C1)c1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19FN2O5S/c22-15-3-1-2-4-16(15)24(21(27)14-8-20(26)30-11-14)10-19(25)23-9-13-5-6-17-18(7-13)29-12-28-17/h1-7,14H,8-12H2,(H,23,25)
InChIKeyWDBZPJJITBTJQJ-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide (CID 648727) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide is O=C(CN(C(=O)C1CSC(=O)C1)c1ccccc1F)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The InChIKey is WDBZPJJITBTJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c22-15-3-1-2-4-16(15)24(21(27)14-8-20(26)30-11-14)10-19(25)23-9-13-5-6-17-18(7-13)29-12-28-17/h1-7,14H,8-12H2,(H,23,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 648727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).