(3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide

C21H22F3N5O3S — CID 88875915

About (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide

(3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide (PubChem CID 88875915) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
• PubChem CID: 88875915
• Molecular Formula: C21H22F3N5O3S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.14
• IUPAC Name: (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
• SMILES: C[C@H]1CN(C(=O)Nc2nc3cc(F)c(F)cc3s2)CCN1c1ncc(C[C@@H](O)CO)cc1F
• InChI: InChI=1S/C21H22F3N5O3S/c1-11-9-28(21(32)27-20-26-17-6-14(22)15(23)7-18(17)33-20)2-3-29(11)19-16(24)5-12(8-25-19)4-13(31)10-30/h5-8,11,13,30-31H,2-4,9-10H2,1H3,(H,26,27,32)/t11-,13+/m0/s1
• InChIKey: MTOINCGIMMZWJX-WCQYABFASA-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 (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide?

The IUPAC name of (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide (CID 88875915) is (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide.

What is the SMILES notation for (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide?

The canonical SMILES for (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide is C[C@H]1CN(C(=O)Nc2nc3cc(F)c(F)cc3s2)CCN1c1ncc(C[C@@H](O)CO)cc1F.

What is the InChIKey of (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide?

The InChIKey is MTOINCGIMMZWJX-WCQYABFASA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-11-9-28(21(32)27-20-26-17-6-14(22)15(23)7-18(17)33-20)2-3-29(11)19-16(24)5-12(8-25-19)4-13(31)10-30/h5-8,11,13,30-31H,2-4,9-10H2,1H3,(H,26,27,32)/t11-,13+/m0/s1.

What are the key properties of (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide?

(3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-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 (3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 88875915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).