1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one

C17H21N3OS — CID 48826084

IUPAC1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESCc1nc(CNC(C)c2cccc(N3CCCC3=O)c2)cs1
InChIInChI=1S/C17H21N3OS/c1-12(18-10-15-11-22-13(2)19-15)14-5-3-6-16(9-14)20-8-4-7-17(20)21/h3,5-6,9,11-12,18H,4,7-8,10H2,1-2H3
InChIKeyWXEGALWEYNYLFF-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.43
Rot. Bonds5

About 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one

1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 48826084) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
PubChem CID48826084
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESCc1nc(CNC(C)c2cccc(N3CCCC3=O)c2)cs1
InChIInChI=1S/C17H21N3OS/c1-12(18-10-15-11-22-13(2)19-15)14-5-3-6-16(9-14)20-8-4-7-17(20)21/h3,5-6,9,11-12,18H,4,7-8,10H2,1-2H3
InChIKeyWXEGALWEYNYLFF-UHFFFAOYSA-N
XLogP3.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one (CID 48826084) is 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one is Cc1nc(CNC(C)c2cccc(N3CCCC3=O)c2)cs1.
What is the InChIKey of 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is WXEGALWEYNYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12(18-10-15-11-22-13(2)19-15)14-5-3-6-16(9-14)20-8-4-7-17(20)21/h3,5-6,9,11-12,18H,4,7-8,10H2,1-2H3.
What are the key properties of 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 315.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 48826084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).