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

C21H24FN5O3S — CID 88875860

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

(3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide (PubChem CID 88875860) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
• PubChem CID: 88875860
• Molecular Formula: C21H24FN5O3S
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.16
• IUPAC Name: (3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
• SMILES: C[C@@H]1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc(C[C@H](O)CO)cc1F
• InChI: InChI=1S/C21H24FN5O3S/c1-13-11-26(21(30)25-20-24-17-4-2-3-5-18(17)31-20)6-7-27(13)19-16(22)9-14(10-23-19)8-15(29)12-28/h2-5,9-10,13,15,28-29H,6-8,11-12H2,1H3,(H,24,25,30)/t13-,15+/m1/s1
• InChIKey: AEOADBIGACYYGL-HIFRSBDPSA-N
• XLogP: 2.47
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide (CID 88875860) is (3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide.

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

The canonical SMILES for (3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc(C[C@H](O)CO)cc1F.

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

The InChIKey is AEOADBIGACYYGL-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-13-11-26(21(30)25-20-24-17-4-2-3-5-18(17)31-20)6-7-27(13)19-16(22)9-14(10-23-19)8-15(29)12-28/h2-5,9-10,13,15,28-29H,6-8,11-12H2,1H3,(H,24,25,30)/t13-,15+/m1/s1.

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

(3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 88875860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).