1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one

C15H21N3OS — CID 11680860

IUPAC1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one
SMILESCCCCCC#CC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H21N3OS/c1-2-3-4-5-6-7-14(19)17-9-11-18(12-10-17)15-16-8-13-20-15/h8,13H,2-5,9-12H2,1H3
InChIKeyIYGUDJNGZXUUOE-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one (PubChem CID 11680860) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one
PubChem CID11680860
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one
SMILESCCCCCC#CC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H21N3OS/c1-2-3-4-5-6-7-14(19)17-9-11-18(12-10-17)15-16-8-13-20-15/h8,13H,2-5,9-12H2,1H3
InChIKeyIYGUDJNGZXUUOE-UHFFFAOYSA-N
XLogP2.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one?
The IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one (CID 11680860) is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one?
The canonical SMILES for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one is CCCCCC#CC(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one?
The InChIKey is IYGUDJNGZXUUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-2-3-4-5-6-7-14(19)17-9-11-18(12-10-17)15-16-8-13-20-15/h8,13H,2-5,9-12H2,1H3.
What are the key properties of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one?
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one has a molecular weight of 291.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]oct-2-yn-1-one is sourced from PubChem (CID 11680860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).