2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C24H23FN6O2S — CID 137049173

About 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 137049173) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
• PubChem CID: 137049173
• Molecular Formula: C24H23FN6O2S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.16
• IUPAC Name: 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
• SMILES: Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
• InChI: InChI=1S/C24H23FN6O2S/c1-13-17(12-26-31(13)24-28-18-4-2-3-16(18)21(32)29-24)23(33)30-9-7-14(8-10-30)22-27-19-11-15(25)5-6-20(19)34-22/h5-6,11-12,14H,2-4,7-10H2,1H3,(H,28,29,32)
• InChIKey: MOMJYOMNDYBSSN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

The IUPAC name of 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 137049173) is 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

The canonical SMILES for 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.

What is the InChIKey of 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

The InChIKey is MOMJYOMNDYBSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-13-17(12-26-31(13)24-28-18-4-2-3-16(18)21(32)29-24)23(33)30-9-7-14(8-10-30)22-27-19-11-15(25)5-6-20(19)34-22/h5-6,11-12,14H,2-4,7-10H2,1H3,(H,28,29,32).

What are the key properties of 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 478.55 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137049173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).