3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one

C21H23N5OS — CID 110243536

About 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one

3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one (PubChem CID 110243536) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
• PubChem CID: 110243536
• Molecular Formula: C21H23N5OS
• Molecular Weight: 393.52 g/mol
• Exact Mass: 393.16
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
• SMILES: O=C(CCc1nc2ccccc2s1)N1CCc2nc(C3CCCN3)ncc2C1
• InChI: InChI=1S/C21H23N5OS/c27-20(8-7-19-24-16-4-1-2-6-18(16)28-19)26-11-9-15-14(13-26)12-23-21(25-15)17-5-3-10-22-17/h1-2,4,6,12,17,22H,3,5,7-11,13H2
• InChIKey: POCTWMZYCUSRIQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one (CID 110243536) is 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCc2nc(C3CCCN3)ncc2C1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?

The InChIKey is POCTWMZYCUSRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-20(8-7-19-24-16-4-1-2-6-18(16)28-19)26-11-9-15-14(13-26)12-23-21(25-15)17-5-3-10-22-17/h1-2,4,6,12,17,22H,3,5,7-11,13H2.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?

3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one has a molecular weight of 393.52 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 110243536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).