2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide

C21H23F2N5O3S — CID 122441019

About 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide

2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide (PubChem CID 122441019) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide
• PubChem CID: 122441019
• Molecular Formula: C21H23F2N5O3S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide
• SMILES: CC1NCCN(C(=O)Nc2nc3cc(F)ccc3s2)C1c1ncc([C@@H](O)[C@@H](C)O)cc1F
• InChI: InChI=1S/C21H23F2N5O3S/c1-10-18(17-14(23)7-12(9-25-17)19(30)11(2)29)28(6-5-24-10)21(31)27-20-26-15-8-13(22)3-4-16(15)32-20/h3-4,7-11,18-19,24,29-30H,5-6H2,1-2H3,(H,26,27,31)/t10?,11-,18?,19+/m1/s1
• InChIKey: JVZPIAICFPBQOE-KBOLXEETSA-N
• XLogP: 2.95
• TPSA: 110.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?

The IUPAC name of 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide (CID 122441019) is 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide.

What is the SMILES notation for 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?

The canonical SMILES for 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide is CC1NCCN(C(=O)Nc2nc3cc(F)ccc3s2)C1c1ncc([C@@H](O)[C@@H](C)O)cc1F.

What is the InChIKey of 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?

The InChIKey is JVZPIAICFPBQOE-KBOLXEETSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-10-18(17-14(23)7-12(9-25-17)19(30)11(2)29)28(6-5-24-10)21(31)27-20-26-15-8-13(22)3-4-16(15)32-20/h3-4,7-11,18-19,24,29-30H,5-6H2,1-2H3,(H,26,27,31)/t10?,11-,18?,19+/m1/s1.

What are the key properties of 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?

2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 122441019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).