4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C27H33FN6O3S — CID 123503576

About 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 123503576) has the molecular formula C27H33FN6O3S and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 123503576
• Molecular Formula: C27H33FN6O3S
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.23
• IUPAC Name: 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(=O)NC12CCC(Nc3cc(Nc4ccc5ncsc5c4)ncc3C(=O)NCC(F)C(C)(C)O)(CC1)C2
• InChI: InChI=1S/C27H33FN6O3S/c1-16(35)33-26-6-8-27(14-26,9-7-26)34-20-11-23(32-17-4-5-19-21(10-17)38-15-31-19)29-12-18(20)24(36)30-13-22(28)25(2,3)37/h4-5,10-12,15,22,37H,6-9,13-14H2,1-3H3,(H,30,36)(H,33,35)(H2,29,32,34)
• InChIKey: MMIWOWXNYVGUFV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The IUPAC name of 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 123503576) is 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(=O)NC12CCC(Nc3cc(Nc4ccc5ncsc5c4)ncc3C(=O)NCC(F)C(C)(C)O)(CC1)C2.

What is the InChIKey of 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The InChIKey is MMIWOWXNYVGUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3S/c1-16(35)33-26-6-8-27(14-26,9-7-26)34-20-11-23(32-17-4-5-19-21(10-17)38-15-31-19)29-12-18(20)24(36)30-13-22(28)25(2,3)37/h4-5,10-12,15,22,37H,6-9,13-14H2,1-3H3,(H,30,36)(H,33,35)(H2,29,32,34).

What are the key properties of 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 4.28, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 123503576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).