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

C17H17N3OS — CID 11587661

IUPAC1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCC1CN(c2nccs2)CCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-14-13-19(17-18-9-12-22-17)10-11-20(14)16(21)8-7-15-5-3-2-4-6-15/h2-6,9,12,14H,10-11,13H2,1H3
InChIKeySYECDQWNTJOBBV-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.23
Rot. Bonds1

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

1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 11587661) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID11587661
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCC1CN(c2nccs2)CCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-14-13-19(17-18-9-12-22-17)10-11-20(14)16(21)8-7-15-5-3-2-4-6-15/h2-6,9,12,14H,10-11,13H2,1H3
InChIKeySYECDQWNTJOBBV-UHFFFAOYSA-N
XLogP2.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (CID 11587661) is 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is CC1CN(c2nccs2)CCN1C(=O)C#Cc1ccccc1.
What is the InChIKey of 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is SYECDQWNTJOBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-14-13-19(17-18-9-12-22-17)10-11-20(14)16(21)8-7-15-5-3-2-4-6-15/h2-6,9,12,14H,10-11,13H2,1H3.
What are the key properties of 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 311.41 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 11587661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).