4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one

C16H18N4O2S — CID 146024362

IUPAC4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(C2CN(C(=O)c3ccc4ncsc4c3)C2)CC1=O
InChIInChI=1S/C16H18N4O2S/c1-18-4-5-19(9-15(18)21)12-7-20(8-12)16(22)11-2-3-13-14(6-11)23-10-17-13/h2-3,6,10,12H,4-5,7-9H2,1H3
InChIKeyZNYYUVNGBTUGBO-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.89
Rot. Bonds2

About 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one

4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one (PubChem CID 146024362) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one
PubChem CID146024362
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(C2CN(C(=O)c3ccc4ncsc4c3)C2)CC1=O
InChIInChI=1S/C16H18N4O2S/c1-18-4-5-19(9-15(18)21)12-7-20(8-12)16(22)11-2-3-13-14(6-11)23-10-17-13/h2-3,6,10,12H,4-5,7-9H2,1H3
InChIKeyZNYYUVNGBTUGBO-UHFFFAOYSA-N
XLogP0.89
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one (CID 146024362) is 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one is CN1CCN(C2CN(C(=O)c3ccc4ncsc4c3)C2)CC1=O.
What is the InChIKey of 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one?
The InChIKey is ZNYYUVNGBTUGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-18-4-5-19(9-15(18)21)12-7-20(8-12)16(22)11-2-3-13-14(6-11)23-10-17-13/h2-3,6,10,12H,4-5,7-9H2,1H3.
What are the key properties of 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one?
4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one has a molecular weight of 330.41 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 146024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).