(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C25H22N4O2S — CID 51696135

IUPAC(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)nc12
InChIInChI=1S/C25H22N4O2S/c1-17-8-7-12-21-23(17)27-25(32-21)29(16-19-9-5-6-13-26-19)24(31)18-14-22(30)28(15-18)20-10-3-2-4-11-20/h2-13,18H,14-16H2,1H3/t18-/m1/s1
InChIKeyNFEIFXATUZXXHF-GOSISDBHSA-N
MW442.54 g/mol
LogP4.59
Rot. Bonds5

About (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 51696135) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID51696135
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)nc12
InChIInChI=1S/C25H22N4O2S/c1-17-8-7-12-21-23(17)27-25(32-21)29(16-19-9-5-6-13-26-19)24(31)18-14-22(30)28(15-18)20-10-3-2-4-11-20/h2-13,18H,14-16H2,1H3/t18-/m1/s1
InChIKeyNFEIFXATUZXXHF-GOSISDBHSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclopentanecarboxamide
CID 43986411
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 43986368
5-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18581987
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055351
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 51696132
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43964889
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclobutanecarboxamide
CID 43987334
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962508
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986700
2-(2,4-dimethylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41019373
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43964888

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 51696135) is (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)nc12.
What is the InChIKey of (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is NFEIFXATUZXXHF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-8-7-12-21-23(17)27-25(32-21)29(16-19-9-5-6-13-26-19)24(31)18-14-22(30)28(15-18)20-10-3-2-4-11-20/h2-13,18H,14-16H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51696135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).