N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C23H26F2N6O5S2 — CID 163271471

IUPACN-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCOCC3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1
InChIInChI=1S/C23H26F2N6O5S2/c1-2-36-20-13-26-11-17(28-20)19-12-27-22(37-19)21(32)29-18(14-31-6-8-35-9-7-31)15-4-3-5-16(10-15)30-38(33,34)23(24)25/h3-5,10-13,18,23,30H,2,6-9,14H2,1H3,(H,29,32)/t18-/m0/s1
InChIKeyUJDFQTQTBMOXGR-SFHVURJKSA-N
MW568.63 g/mol
LogP2.77
Rot. Bonds11

About N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271471) has the molecular formula C23H26F2N6O5S2 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID163271471
Molecular FormulaC23H26F2N6O5S2
Molecular Weight568.63 g/mol
Exact Mass568.14
IUPAC NameN-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCOCC3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1
InChIInChI=1S/C23H26F2N6O5S2/c1-2-36-20-13-26-11-17(28-20)19-12-27-22(37-19)21(32)29-18(14-31-6-8-35-9-7-31)15-4-3-5-16(10-15)30-38(33,34)23(24)25/h3-5,10-13,18,23,30H,2,6-9,14H2,1H3,(H,29,32)/t18-/m0/s1
InChIKeyUJDFQTQTBMOXGR-SFHVURJKSA-N
XLogP2.77
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271471) is N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCOCC3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is UJDFQTQTBMOXGR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F2N6O5S2/c1-2-36-20-13-26-11-17(28-20)19-12-27-22(37-19)21(32)29-18(14-31-6-8-35-9-7-31)15-4-3-5-16(10-15)30-38(33,34)23(24)25/h3-5,10-13,18,23,30H,2,6-9,14H2,1H3,(H,29,32)/t18-/m0/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).