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

C24H30FN5O2S — CID 90155320

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

6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 90155320) has the molecular formula C24H30FN5O2S and a molecular weight of 471.60 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 90155320
• Molecular Formula: C24H30FN5O2S
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.21
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(O)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCC(F)CC1
• InChI: InChI=1S/C24H30FN5O2S/c1-24(2,32)9-10-26-23(31)18-13-27-22(12-20(18)29-16-5-3-15(25)4-6-16)30-17-7-8-19-21(11-17)33-14-28-19/h7-8,11-16,32H,3-6,9-10H2,1-2H3,(H,26,31)(H2,27,29,30)
• InChIKey: QNBWGIJSIGQGQU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 90155320) is 6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCC(F)CC1.

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

The InChIKey is QNBWGIJSIGQGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2S/c1-24(2,32)9-10-26-23(31)18-13-27-22(12-20(18)29-16-5-3-15(25)4-6-16)30-17-7-8-19-21(11-17)33-14-28-19/h7-8,11-16,32H,3-6,9-10H2,1-2H3,(H,26,31)(H2,27,29,30).

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

6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 90155320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).