1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C13H19N3OS — CID 126771393

IUPAC1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCNC1CCCN(C(=O)C=Cc2cnc(C)s2)C1
InChIInChI=1S/C13H19N3OS/c1-10-15-8-12(18-10)5-6-13(17)16-7-3-4-11(9-16)14-2/h5-6,8,11,14H,3-4,7,9H2,1-2H3
InChIKeyWXERZMJLYDLDHK-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.68
Rot. Bonds3

About 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 126771393) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID126771393
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCNC1CCCN(C(=O)C=Cc2cnc(C)s2)C1
InChIInChI=1S/C13H19N3OS/c1-10-15-8-12(18-10)5-6-13(17)16-7-3-4-11(9-16)14-2/h5-6,8,11,14H,3-4,7,9H2,1-2H3
InChIKeyWXERZMJLYDLDHK-UHFFFAOYSA-N
XLogP1.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 126771393) is 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is CNC1CCCN(C(=O)C=Cc2cnc(C)s2)C1.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is WXERZMJLYDLDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10-15-8-12(18-10)5-6-13(17)16-7-3-4-11(9-16)14-2/h5-6,8,11,14H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 265.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 126771393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).