6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide

C23H28FN5O3S — CID 123548518

About 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide (PubChem CID 123548518) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide
• PubChem CID: 123548518
• Molecular Formula: C23H28FN5O3S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCC(O)C1
• InChI: InChI=1S/C23H28FN5O3S/c1-23(2,32)20(24)11-26-22(31)16-10-25-21(9-18(16)28-13-3-5-15(30)7-13)29-14-4-6-17-19(8-14)33-12-27-17/h4,6,8-10,12-13,15,20,30,32H,3,5,7,11H2,1-2H3,(H,26,31)(H2,25,28,29)
• InChIKey: BTNMXGYVHCSEPO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 119.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide (CID 123548518) is 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCC(O)C1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide?

The InChIKey is BTNMXGYVHCSEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-23(2,32)20(24)11-26-22(31)16-10-25-21(9-18(16)28-13-3-5-15(30)7-13)29-14-4-6-17-19(8-14)33-12-27-17/h4,6,8-10,12-13,15,20,30,32H,3,5,7,11H2,1-2H3,(H,26,31)(H2,25,28,29).

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 123548518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).