N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C26H32F2N6O4S2 — CID 170549048

About N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 170549048) has the molecular formula C26H32F2N6O4S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 170549048
• Molecular Formula: C26H32F2N6O4S2
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.19
• IUPAC Name: N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN(C)C)c3c(F)ccc(NS(=O)(=O)C4CCCC4)c3F)s2)n1
• InChI: InChI=1S/C26H32F2N6O4S2/c1-4-38-22-15-29-13-20(31-22)21-14-30-26(39-21)25(35)32-18(11-12-34(2)3)23-17(27)9-10-19(24(23)28)33-40(36,37)16-7-5-6-8-16/h9-10,13-16,18,33H,4-8,11-12H2,1-3H3,(H,32,35)/t18-/m0/s1
• InChIKey: OUPAXCRAMZWLRJ-SFHVURJKSA-N
• XLogP: 4.38
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 170549048) is N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN(C)C)c3c(F)ccc(NS(=O)(=O)C4CCCC4)c3F)s2)n1.

What is the InChIKey of N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is OUPAXCRAMZWLRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32F2N6O4S2/c1-4-38-22-15-29-13-20(31-22)21-14-30-26(39-21)25(35)32-18(11-12-34(2)3)23-17(27)9-10-19(24(23)28)33-40(36,37)16-7-5-6-8-16/h9-10,13-16,18,33H,4-8,11-12H2,1-3H3,(H,32,35)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 170549048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).