4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one

C14H23N3OS — CID 106379669

IUPAC4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)=CCN1CCC(NCc2csc(=O)[nH]2)CC1
InChIInChI=1S/C14H23N3OS/c1-11(2)3-6-17-7-4-12(5-8-17)15-9-13-10-19-14(18)16-13/h3,10,12,15H,4-9H2,1-2H3,(H,16,18)
InChIKeyYWUZMUMRLZXOKP-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.96
Rot. Bonds5

About 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379669) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379669
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)=CCN1CCC(NCc2csc(=O)[nH]2)CC1
InChIInChI=1S/C14H23N3OS/c1-11(2)3-6-17-7-4-12(5-8-17)15-9-13-10-19-14(18)16-13/h3,10,12,15H,4-9H2,1-2H3,(H,16,18)
InChIKeyYWUZMUMRLZXOKP-UHFFFAOYSA-N
XLogP1.96
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106379669) is 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one is CC(C)=CCN1CCC(NCc2csc(=O)[nH]2)CC1.
What is the InChIKey of 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is YWUZMUMRLZXOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-11(2)3-6-17-7-4-12(5-8-17)15-9-13-10-19-14(18)16-13/h3,10,12,15H,4-9H2,1-2H3,(H,16,18).
What are the key properties of 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 281.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).