1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one

C17H21N5OS — CID 126945517

About 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one

1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one (PubChem CID 126945517) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
• PubChem CID: 126945517
• Molecular Formula: C17H21N5OS
• Molecular Weight: 343.46 g/mol
• Exact Mass: 343.15
• IUPAC Name: 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
• SMILES: O=C1CCCN1c1cnn(C2CN(c3nc4c(s3)CCCC4)C2)c1
• InChI: InChI=1S/C17H21N5OS/c23-16-6-3-7-21(16)12-8-18-22(11-12)13-9-20(10-13)17-19-14-4-1-2-5-15(14)24-17/h8,11,13H,1-7,9-10H2
• InChIKey: BQMJVMOGBLGLRN-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.46
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

The IUPAC name of 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one (CID 126945517) is 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one is O=C1CCCN1c1cnn(C2CN(c3nc4c(s3)CCCC4)C2)c1.

What is the InChIKey of 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

The InChIKey is BQMJVMOGBLGLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c23-16-6-3-7-21(16)12-8-18-22(11-12)13-9-20(10-13)17-19-14-4-1-2-5-15(14)24-17/h8,11,13H,1-7,9-10H2.

What are the key properties of 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 343.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126945517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).