N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide

C21H22F3N5O3S — CID 123230864

About N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide

N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide (PubChem CID 123230864) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 123230864
• Molecular Formula: C21H22F3N5O3S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.14
• IUPAC Name: N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide
• SMILES: CC1CN(c2ncc(CC(O)CO)cc2F)CCN1C(=O)Nc1nc2c(F)c(F)ccc2s1
• InChI: InChI=1S/C21H22F3N5O3S/c1-11-9-28(19-15(23)7-12(8-25-19)6-13(31)10-30)4-5-29(11)21(32)27-20-26-18-16(33-20)3-2-14(22)17(18)24/h2-3,7-8,11,13,30-31H,4-6,9-10H2,1H3,(H,26,27,32)
• InChIKey: UFYZYKLOQOQZMR-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide (CID 123230864) is N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide.

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

The canonical SMILES for N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide is CC1CN(c2ncc(CC(O)CO)cc2F)CCN1C(=O)Nc1nc2c(F)c(F)ccc2s1.

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

The InChIKey is UFYZYKLOQOQZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-11-9-28(19-15(23)7-12(8-25-19)6-13(31)10-30)4-5-29(11)21(32)27-20-26-18-16(33-20)3-2-14(22)17(18)24/h2-3,7-8,11,13,30-31H,4-6,9-10H2,1H3,(H,26,27,32).

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

N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 123230864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).