1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C23H21N3O5S — CID 3268467

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1
InChIInChI=1S/C23H21N3O5S/c1-29-17-5-2-14(3-6-17)18-13-32-23(24-18)25-22(28)15-10-21(27)26(12-15)16-4-7-19-20(11-16)31-9-8-30-19/h2-7,11,13,15H,8-10,12H2,1H3,(H,24,25,28)
InChIKeyOLISDKRFKNKYQH-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.58
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 3268467) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID3268467
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1
InChIInChI=1S/C23H21N3O5S/c1-29-17-5-2-14(3-6-17)18-13-32-23(24-18)25-22(28)15-10-21(27)26(12-15)16-4-7-19-20(11-16)31-9-8-30-19/h2-7,11,13,15H,8-10,12H2,1H3,(H,24,25,28)
InChIKeyOLISDKRFKNKYQH-UHFFFAOYSA-N
XLogP3.58
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 3268467) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OLISDKRFKNKYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-29-17-5-2-14(3-6-17)18-13-32-23(24-18)25-22(28)15-10-21(27)26(12-15)16-4-7-19-20(11-16)31-9-8-30-19/h2-7,11,13,15H,8-10,12H2,1H3,(H,24,25,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3268467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).