1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one

C18H23ClN4OS — CID 45212149

IUPAC1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one
SMILESCN(C)c1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)s1
InChIInChI=1S/C18H23ClN4OS/c1-22(2)18-21-11-16(25-18)10-20-15-9-17(24)23(12-15)7-6-13-4-3-5-14(19)8-13/h3-5,8,11,15,20H,6-7,9-10,12H2,1-2H3
InChIKeyBBCNFJABOYCINO-UHFFFAOYSA-N
MW378.93 g/mol
LogP2.80
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one

1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one (PubChem CID 45212149) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one
PubChem CID45212149
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one
SMILESCN(C)c1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)s1
InChIInChI=1S/C18H23ClN4OS/c1-22(2)18-21-11-16(25-18)10-20-15-9-17(24)23(12-15)7-6-13-4-3-5-14(19)8-13/h3-5,8,11,15,20H,6-7,9-10,12H2,1-2H3
InChIKeyBBCNFJABOYCINO-UHFFFAOYSA-N
XLogP2.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one (CID 45212149) is 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one is CN(C)c1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)s1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one?
The InChIKey is BBCNFJABOYCINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-22(2)18-21-11-16(25-18)10-20-15-9-17(24)23(12-15)7-6-13-4-3-5-14(19)8-13/h3-5,8,11,15,20H,6-7,9-10,12H2,1-2H3.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one?
1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one has a molecular weight of 378.93 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 45212149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).