N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide

C23H20FN3O3S — CID 86881173

IUPACN'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide
SMILESCc1nc(-c2ccc(NC(=O)C(=O)NC(C)c3oc4ccc(F)cc4c3C)cc2)cs1
InChIInChI=1S/C23H20FN3O3S/c1-12-18-10-16(24)6-9-20(18)30-21(12)13(2)25-22(28)23(29)27-17-7-4-15(5-8-17)19-11-31-14(3)26-19/h4-11,13H,1-3H3,(H,25,28)(H,27,29)
InChIKeyQNYKFWLGEXSFBB-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.13
Rot. Bonds4

About N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide

N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide (PubChem CID 86881173) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide
PubChem CID86881173
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC NameN'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide
SMILESCc1nc(-c2ccc(NC(=O)C(=O)NC(C)c3oc4ccc(F)cc4c3C)cc2)cs1
InChIInChI=1S/C23H20FN3O3S/c1-12-18-10-16(24)6-9-20(18)30-21(12)13(2)25-22(28)23(29)27-17-7-4-15(5-8-17)19-11-31-14(3)26-19/h4-11,13H,1-3H3,(H,25,28)(H,27,29)
InChIKeyQNYKFWLGEXSFBB-UHFFFAOYSA-N
XLogP5.13
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide
CID 86881184
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N'-(1-pyridin-4-ylethyl)oxamide
CID 86995839
N-(4-ethoxy-2-methylphenyl)-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide
CID 86881162
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166531837
(2R)-N-(2,4-difluorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25360630
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537749
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105158996
N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207
2-(methylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 55096711
2-(3-fluorophenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 8534010
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 86880098
(2R)-N-(4-acetamidophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25407937

Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide?
The IUPAC name of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide (CID 86881173) is N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide.
What is the SMILES notation for N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide?
The canonical SMILES for N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide is Cc1nc(-c2ccc(NC(=O)C(=O)NC(C)c3oc4ccc(F)cc4c3C)cc2)cs1.
What is the InChIKey of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide?
The InChIKey is QNYKFWLGEXSFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-12-18-10-16(24)6-9-20(18)30-21(12)13(2)25-22(28)23(29)27-17-7-4-15(5-8-17)19-11-31-14(3)26-19/h4-11,13H,1-3H3,(H,25,28)(H,27,29).
What are the key properties of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide?
N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide has a molecular weight of 437.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide is sourced from PubChem (CID 86881173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).