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

C25H31N7O5S2 — CID 169251651

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

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251651) has the molecular formula C25H31N7O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 169251651
• Molecular Formula: C25H31N7O5S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.18
• IUPAC Name: N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCCOCC3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
• InChI: InChI=1S/C25H31N7O5S2/c1-2-37-23-15-26-13-20(29-23)22-14-28-25(38-22)24(33)30-21(16-32-8-3-10-36-11-9-32)19-12-17(6-7-27-19)31-39(34,35)18-4-5-18/h6-7,12-15,18,21H,2-5,8-11,16H2,1H3,(H,27,31)(H,30,33)/t21-/m0/s1
• InChIKey: JIZHRCLKVUZWHD-NRFANRHFSA-N
• XLogP: 2.49
• TPSA: 148.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	2.49
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-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251651) is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCCOCC3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.

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

The InChIKey is JIZHRCLKVUZWHD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N7O5S2/c1-2-37-23-15-26-13-20(29-23)22-14-28-25(38-22)24(33)30-21(16-32-8-3-10-36-11-9-32)19-12-17(6-7-27-19)31-39(34,35)18-4-5-18/h6-7,12-15,18,21H,2-5,8-11,16H2,1H3,(H,27,31)(H,30,33)/t21-/m0/s1.

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

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 573.70 g/mol, XLogP of 2.49, 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-(1,4-oxazepan-4-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).