N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C23H26FN7O4S2 — CID 163271871

About N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271871) has the molecular formula C23H26FN7O4S2 and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 163271871
• Molecular Formula: C23H26FN7O4S2
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.15
• IUPAC Name: N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CC(F)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
• InChI: InChI=1S/C23H26FN7O4S2/c1-2-35-21-10-25-8-18(28-21)20-9-27-23(36-20)22(32)29-19(13-31-11-14(24)12-31)17-7-15(5-6-26-17)30-37(33,34)16-3-4-16/h5-10,14,16,19H,2-4,11-13H2,1H3,(H,26,30)(H,29,32)/t19-/m0/s1
• InChIKey: XSUKAHTYKXIOAH-IBGZPJMESA-N
• XLogP: 2.42
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271871) is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CC(F)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.

What is the InChIKey of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is XSUKAHTYKXIOAH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN7O4S2/c1-2-35-21-10-25-8-18(28-21)20-9-27-23(36-20)22(32)29-19(13-31-11-14(24)12-31)17-7-15(5-6-26-17)30-37(33,34)16-3-4-16/h5-10,14,16,19H,2-4,11-13H2,1H3,(H,26,30)(H,29,32)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).