(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide

C21H20ClN3O4S — CID 51533322

IUPAC(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@H](C(=O)Nc3ccc4nc(C)sc4c3)CC2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-11-23-15-5-4-13(7-19(15)30-11)24-21(27)12-6-20(26)25(10-12)16-8-14(22)17(28-2)9-18(16)29-3/h4-5,7-9,12H,6,10H2,1-3H3,(H,24,27)/t12-/m1/s1
InChIKeyNYPFAWXNKKJANR-GFCCVEGCSA-N
MW445.93 g/mol
LogP4.27
Rot. Bonds5

About (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51533322) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51533322
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(N2C[C@H](C(=O)Nc3ccc4nc(C)sc4c3)CC2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-11-23-15-5-4-13(7-19(15)30-11)24-21(27)12-6-20(26)25(10-12)16-8-14(22)17(28-2)9-18(16)29-3/h4-5,7-9,12H,6,10H2,1-3H3,(H,24,27)/t12-/m1/s1
InChIKeyNYPFAWXNKKJANR-GFCCVEGCSA-N
XLogP4.27
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(3,4-dichlorophenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394737
1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-3-carboxamide
CID 42904814
1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964
N-(3-chloro-4-methoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185946
N-(3,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335202
(3S)-1-cyclopentyl-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8569707
1-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191496
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 39911369
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
1-(4-chloro-2-methoxy-5-methylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113191493
N-(3-chloro-4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113192601
N-(3-chloro-4-piperidin-1-ylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17308597

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 51533322) is (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide is COc1cc(OC)c(N2C[C@H](C(=O)Nc3ccc4nc(C)sc4c3)CC2=O)cc1Cl.
What is the InChIKey of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NYPFAWXNKKJANR-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-11-23-15-5-4-13(7-19(15)30-11)24-21(27)12-6-20(26)25(10-12)16-8-14(22)17(28-2)9-18(16)29-3/h4-5,7-9,12H,6,10H2,1-3H3,(H,24,27)/t12-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51533322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).