N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C26H31N7O5S2 — CID 169251484

About N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251484) has the molecular formula C26H31N7O5S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 169251484
• Molecular Formula: C26H31N7O5S2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.18
• IUPAC Name: N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3C4CC[C@@H]3COC4)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
• InChI: InChI=1S/C26H31N7O5S2/c1-2-38-24-12-27-10-21(30-24)23-11-29-26(39-23)25(34)31-22(13-33-17-3-4-18(33)15-37-14-17)20-9-16(7-8-28-20)32-40(35,36)19-5-6-19/h7-12,17-19,22H,2-6,13-15H2,1H3,(H,28,32)(H,31,34)/t17-,18?,22+/m1/s1
• InChIKey: QRHBJIYFCSQZFW-SLNGMPHYSA-N
• XLogP: 2.63
• TPSA: 148.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251484) is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-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-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3C4CC[C@@H]3COC4)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.

What is the InChIKey of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is QRHBJIYFCSQZFW-SLNGMPHYSA-N. The full InChI is InChI=1S/C26H31N7O5S2/c1-2-38-24-12-27-10-21(30-24)23-11-29-26(39-23)25(34)31-22(13-33-17-3-4-18(33)15-37-14-17)20-9-16(7-8-28-20)32-40(35,36)19-5-6-19/h7-12,17-19,22H,2-6,13-15H2,1H3,(H,28,32)(H,31,34)/t17-,18?,22+/m1/s1.

What are the key properties of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).