6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

C20H14ClFN4O3S — CID 90126781

About 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (PubChem CID 90126781) has the molecular formula C20H14ClFN4O3S and a molecular weight of 444.88 g/mol. Its IUPAC name is 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
• PubChem CID: 90126781
• Molecular Formula: C20H14ClFN4O3S
• Molecular Weight: 444.88 g/mol
• Exact Mass: 444.05
• IUPAC Name: 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
• SMILES: O=C(Nc1nc2cc(F)ccc2s1)c1ccc(-c2ncc([C@H](O)CO)cc2Cl)nc1
• InChI: InChI=1S/C20H14ClFN4O3S/c21-13-5-11(16(28)9-27)8-24-18(13)14-3-1-10(7-23-14)19(29)26-20-25-15-6-12(22)2-4-17(15)30-20/h1-8,16,27-28H,9H2,(H,25,26,29)/t16-/m1/s1
• InChIKey: SUEGKFALZSWMJP-MRXNPFEDSA-N
• XLogP: 3.82
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.88
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?

The IUPAC name of 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (CID 90126781) is 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is O=C(Nc1nc2cc(F)ccc2s1)c1ccc(-c2ncc([C@H](O)CO)cc2Cl)nc1.

What is the InChIKey of 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?

The InChIKey is SUEGKFALZSWMJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H14ClFN4O3S/c21-13-5-11(16(28)9-27)8-24-18(13)14-3-1-10(7-23-14)19(29)26-20-25-15-6-12(22)2-4-17(15)30-20/h1-8,16,27-28H,9H2,(H,25,26,29)/t16-/m1/s1.

What are the key properties of 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?

6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 90126781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).