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

C23H27N7O4S2 — CID 167035138

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

N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 167035138) has the molecular formula C23H27N7O4S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 167035138
• Molecular Formula: C23H27N7O4S2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.16
• IUPAC Name: N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@H](CN3CCC3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
• InChI: InChI=1S/C23H27N7O4S2/c1-2-34-21-13-24-11-18(27-21)20-12-26-23(35-20)22(31)28-19(14-30-8-3-9-30)17-10-15(6-7-25-17)29-36(32,33)16-4-5-16/h6-7,10-13,16,19H,2-5,8-9,14H2,1H3,(H,25,29)(H,28,31)/t19-/m1/s1
• InChIKey: PVHUKQGCDJAZCW-LJQANCHMSA-N
• XLogP: 2.47
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 167035138) is N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](CN3CCC3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.

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

The InChIKey is PVHUKQGCDJAZCW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N7O4S2/c1-2-34-21-13-24-11-18(27-21)20-12-26-23(35-20)22(31)28-19(14-30-8-3-9-30)17-10-15(6-7-25-17)29-36(32,33)16-4-5-16/h6-7,10-13,16,19H,2-5,8-9,14H2,1H3,(H,25,29)(H,28,31)/t19-/m1/s1.

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

N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(azetidin-1-yl)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 167035138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).