1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone

C16H27N3O2S — CID 71872173

IUPAC1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone
SMILESCCOC(C)c1nc(CC(=O)N2CC(C)C(N(C)C)C2)cs1
InChIInChI=1S/C16H27N3O2S/c1-6-21-12(3)16-17-13(10-22-16)7-15(20)19-8-11(2)14(9-19)18(4)5/h10-12,14H,6-9H2,1-5H3
InChIKeyPGASNXGRDBXIPY-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.19
Rot. Bonds6

About 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone

1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 71872173) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone
PubChem CID71872173
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone
SMILESCCOC(C)c1nc(CC(=O)N2CC(C)C(N(C)C)C2)cs1
InChIInChI=1S/C16H27N3O2S/c1-6-21-12(3)16-17-13(10-22-16)7-15(20)19-8-11(2)14(9-19)18(4)5/h10-12,14H,6-9H2,1-5H3
InChIKeyPGASNXGRDBXIPY-UHFFFAOYSA-N
XLogP2.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone (CID 71872173) is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone is CCOC(C)c1nc(CC(=O)N2CC(C)C(N(C)C)C2)cs1.
What is the InChIKey of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is PGASNXGRDBXIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-6-21-12(3)16-17-13(10-22-16)7-15(20)19-8-11(2)14(9-19)18(4)5/h10-12,14H,6-9H2,1-5H3.
What are the key properties of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone?
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 325.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 71872173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).