1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C23H20FN3O4S — CID 55611296

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)s2)cc1F
InChIInChI=1S/C23H20FN3O4S/c1-13-2-3-14(7-18(13)24)6-17-10-25-23(32-17)26-22(29)15-8-21(28)27(11-15)16-4-5-19-20(9-16)31-12-30-19/h2-5,7,9-10,15H,6,8,11-12H2,1H3,(H,25,26,29)
InChIKeyGMMJWSSLUIVVJC-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.90
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55611296) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55611296
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)s2)cc1F
InChIInChI=1S/C23H20FN3O4S/c1-13-2-3-14(7-18(13)24)6-17-10-25-23(32-17)26-22(29)15-8-21(28)27(11-15)16-4-5-19-20(9-16)31-12-30-19/h2-5,7,9-10,15H,6,8,11-12H2,1H3,(H,25,26,29)
InChIKeyGMMJWSSLUIVVJC-UHFFFAOYSA-N
XLogP3.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 55611296) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(Cc2cnc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)s2)cc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GMMJWSSLUIVVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-13-2-3-14(7-18(13)24)6-17-10-25-23(32-17)26-22(29)15-8-21(28)27(11-15)16-4-5-19-20(9-16)31-12-30-19/h2-5,7,9-10,15H,6,8,11-12H2,1H3,(H,25,26,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55611296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).