N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C20H17F2N3O2S — CID 46422767

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C20H17F2N3O2S/c1-24(11-18-23-15-4-2-3-5-17(15)28-18)20(27)12-8-19(26)25(10-12)16-7-6-13(21)9-14(16)22/h2-7,9,12H,8,10-11H2,1H3
InChIKeyPSHYFFNXSUULMT-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.59
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 46422767) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID46422767
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C20H17F2N3O2S/c1-24(11-18-23-15-4-2-3-5-17(15)28-18)20(27)12-8-19(26)25(10-12)16-7-6-13(21)9-14(16)22/h2-7,9,12H,8,10-11H2,1H3
InChIKeyPSHYFFNXSUULMT-UHFFFAOYSA-N
XLogP3.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-ethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9392514
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 94097425
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97210504
1-(2,4-difluorophenyl)-N-methyl-5-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55617951
5-[[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221905
1-(2,4-difluorophenyl)-N-(2-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55887495
N-benzyl-1-(2,4-difluorophenyl)-5-oxo-N-(1-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 86897676
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557149
N-[(2-bromophenyl)methyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55360083

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 46422767) is N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)C1CC(=O)N(c2ccc(F)cc2F)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PSHYFFNXSUULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-24(11-18-23-15-4-2-3-5-17(15)28-18)20(27)12-8-19(26)25(10-12)16-7-6-13(21)9-14(16)22/h2-7,9,12H,8,10-11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46422767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).