methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate

C20H24F2N4O3S — CID 171529837

About methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate

methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate (PubChem CID 171529837) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
• PubChem CID: 171529837
• Molecular Formula: C20H24F2N4O3S
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.15
• IUPAC Name: methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
• SMILES: COC(=O)CN1CCC(N2CCCC(C(=O)Nc3nc4c(F)cc(F)cc4s3)C2)C1
• InChI: InChI=1S/C20H24F2N4O3S/c1-29-17(27)11-25-6-4-14(10-25)26-5-2-3-12(9-26)19(28)24-20-23-18-15(22)7-13(21)8-16(18)30-20/h7-8,12,14H,2-6,9-11H2,1H3,(H,23,24,28)
• InChIKey: DOBRSYJXUYFSKL-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate?

The IUPAC name of methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate (CID 171529837) is methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate is COC(=O)CN1CCC(N2CCCC(C(=O)Nc3nc4c(F)cc(F)cc4s3)C2)C1.

What is the InChIKey of methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate?

The InChIKey is DOBRSYJXUYFSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-29-17(27)11-25-6-4-14(10-25)26-5-2-3-12(9-26)19(28)24-20-23-18-15(22)7-13(21)8-16(18)30-20/h7-8,12,14H,2-6,9-11H2,1H3,(H,23,24,28).

What are the key properties of methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate?

methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate has a molecular weight of 438.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 171529837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).