1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C20H18FN3O4S2 — CID 42654592

IUPAC1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(Cc4ccc(F)cc4)C3)sc2c1
InChIInChI=1S/C20H18FN3O4S2/c1-30(27,28)15-6-7-16-17(9-15)29-20(22-16)23-19(26)13-8-18(25)24(11-13)10-12-2-4-14(21)5-3-12/h2-7,9,13H,8,10-11H2,1H3,(H,22,23,26)
InChIKeyLBZHOCLWOJOTHA-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.83
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42654592) has the molecular formula C20H18FN3O4S2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42654592
Molecular FormulaC20H18FN3O4S2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC Name1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(Cc4ccc(F)cc4)C3)sc2c1
InChIInChI=1S/C20H18FN3O4S2/c1-30(27,28)15-6-7-16-17(9-15)29-20(22-16)23-19(26)13-8-18(25)24(11-13)10-12-2-4-14(21)5-3-12/h2-7,9,13H,8,10-11H2,1H3,(H,22,23,26)
InChIKeyLBZHOCLWOJOTHA-UHFFFAOYSA-N
XLogP2.83
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methoxyphenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42653679
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
1-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24686356
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7438564
1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655700
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108760829
(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 51869312
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 42654592) is 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(Cc4ccc(F)cc4)C3)sc2c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LBZHOCLWOJOTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S2/c1-30(27,28)15-6-7-16-17(9-15)29-20(22-16)23-19(26)13-8-18(25)24(11-13)10-12-2-4-14(21)5-3-12/h2-7,9,13H,8,10-11H2,1H3,(H,22,23,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42654592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).