N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C22H23F2N5O5S2 — CID 169250972

IUPACN-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](c3cccc(NS(=O)(=O)C(F)F)c3)[C@@H]3CCOC3)s2)n1
InChIInChI=1S/C22H23F2N5O5S2/c1-2-34-18-11-25-9-16(27-18)17-10-26-21(35-17)20(30)28-19(14-6-7-33-12-14)13-4-3-5-15(8-13)29-36(31,32)22(23)24/h3-5,8-11,14,19,22,29H,2,6-7,12H2,1H3,(H,28,30)/t14-,19-/m1/s1
InChIKeyQJYVEQLSNUTCMV-AUUYWEPGSA-N
MW539.59 g/mol
LogP3.47
Rot. Bonds10

About N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169250972) has the molecular formula C22H23F2N5O5S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID169250972
Molecular FormulaC22H23F2N5O5S2
Molecular Weight539.59 g/mol
Exact Mass539.11
IUPAC NameN-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](c3cccc(NS(=O)(=O)C(F)F)c3)[C@@H]3CCOC3)s2)n1
InChIInChI=1S/C22H23F2N5O5S2/c1-2-34-18-11-25-9-16(27-18)17-10-26-21(35-17)20(30)28-19(14-6-7-33-12-14)13-4-3-5-15(8-13)29-36(31,32)22(23)24/h3-5,8-11,14,19,22,29H,2,6-7,12H2,1H3,(H,28,30)/t14-,19-/m1/s1
InChIKeyQJYVEQLSNUTCMV-AUUYWEPGSA-N
XLogP3.47
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251380
N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251709
N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251516
N-[(S)-(4-cyclopropylsulfonyl-2-pyridinyl)-(oxolan-3-yl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 175473974
N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251420
N-[(S)-cyclobutyl-(4-methyl-2-pyridinyl)methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271720
N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251008
N-[(1R,2R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-methoxypropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169250988
N-[(R)-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-[(2R)-4-methylmorpholin-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251086
N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251532
N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251102
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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169250972) is N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](c3cccc(NS(=O)(=O)C(F)F)c3)[C@@H]3CCOC3)s2)n1.
What is the InChIKey of N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is QJYVEQLSNUTCMV-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H23F2N5O5S2/c1-2-34-18-11-25-9-16(27-18)17-10-26-21(35-17)20(30)28-19(14-6-7-33-12-14)13-4-3-5-15(8-13)29-36(31,32)22(23)24/h3-5,8-11,14,19,22,29H,2,6-7,12H2,1H3,(H,28,30)/t14-,19-/m1/s1.
What are the key properties of N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-(difluoromethylsulfonylamino)phenyl]-[(3S)-oxolan-3-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169250972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).