4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

C19H19F2N5O3S — CID 123599137

About 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (PubChem CID 123599137) has the molecular formula C19H19F2N5O3S and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
• PubChem CID: 123599137
• Molecular Formula: C19H19F2N5O3S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.12
• IUPAC Name: 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
• SMILES: O=C(Nc1nc2cc(F)ccc2s1)N1CCN(c2ncc(C(O)CO)cc2F)CC1
• InChI: InChI=1S/C19H19F2N5O3S/c20-12-1-2-16-14(8-12)23-18(30-16)24-19(29)26-5-3-25(4-6-26)17-13(21)7-11(9-22-17)15(28)10-27/h1-2,7-9,15,27-28H,3-6,10H2,(H,23,24,29)
• InChIKey: AGZLNDLYXVTNJP-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

The IUPAC name of 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (CID 123599137) is 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

The canonical SMILES for 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is O=C(Nc1nc2cc(F)ccc2s1)N1CCN(c2ncc(C(O)CO)cc2F)CC1.

What is the InChIKey of 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

The InChIKey is AGZLNDLYXVTNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3S/c20-12-1-2-16-14(8-12)23-18(30-16)24-19(29)26-5-3-25(4-6-26)17-13(21)7-11(9-22-17)15(28)10-27/h1-2,7-9,15,27-28H,3-6,10H2,(H,23,24,29).

What are the key properties of 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 123599137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).