4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one

C12H21N3OS — CID 106380078

IUPAC4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)C1CCN(C)CC1
InChIInChI=1S/C12H21N3OS/c1-9(10-3-5-15(2)6-4-10)13-7-11-8-17-12(16)14-11/h8-10,13H,3-7H2,1-2H3,(H,14,16)
InChIKeyLTAGCTXDYUTPQR-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.26
Rot. Bonds4

About 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380078) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380078
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)C1CCN(C)CC1
InChIInChI=1S/C12H21N3OS/c1-9(10-3-5-15(2)6-4-10)13-7-11-8-17-12(16)14-11/h8-10,13H,3-7H2,1-2H3,(H,14,16)
InChIKeyLTAGCTXDYUTPQR-UHFFFAOYSA-N
XLogP1.26
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380078) is 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one is CC(NCc1csc(=O)[nH]1)C1CCN(C)CC1.
What is the InChIKey of 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LTAGCTXDYUTPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(10-3-5-15(2)6-4-10)13-7-11-8-17-12(16)14-11/h8-10,13H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 255.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).