6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C27H29FN6O3S — CID 90155340

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

6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 90155340) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 90155340
• Molecular Formula: C27H29FN6O3S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CCNC(=O)c1ccc(Nc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
• InChI: InChI=1S/C27H29FN6O3S/c1-4-29-25(35)16-5-7-17(8-6-16)33-21-12-24(34-18-9-10-20-22(11-18)38-15-32-20)30-13-19(21)26(36)31-14-23(28)27(2,3)37/h5-13,15,23,37H,4,14H2,1-3H3,(H,29,35)(H,31,36)(H2,30,33,34)/t23-/m1/s1
• InChIKey: CJJZGPAHKBWSLN-HSZRJFAPSA-N
• XLogP: 4.77
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.77
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)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 90155340) is 6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CCNC(=O)c1ccc(Nc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1.

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

The InChIKey is CJJZGPAHKBWSLN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-4-29-25(35)16-5-7-17(8-6-16)33-21-12-24(34-18-9-10-20-22(11-18)38-15-32-20)30-13-19(21)26(36)31-14-23(28)27(2,3)37/h5-13,15,23,37H,4,14H2,1-3H3,(H,29,35)(H,31,36)(H2,30,33,34)/t23-/m1/s1.

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

6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.77, 10 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)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 90155340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).