N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide

C21H21N3O4S — CID 86899908

IUPACN-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCOc2ccc(NC(=O)c3csc(-c4ccoc4)n3)cc21
InChIInChI=1S/C21H21N3O4S/c1-21(2,3)20(26)24-7-9-28-17-5-4-14(10-16(17)24)22-18(25)15-12-29-19(23-15)13-6-8-27-11-13/h4-6,8,10-12H,7,9H2,1-3H3,(H,22,25)
InChIKeyCNIULMJKKZIROA-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.43
Rot. Bonds3

About N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide

N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 86899908) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID86899908
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCOc2ccc(NC(=O)c3csc(-c4ccoc4)n3)cc21
InChIInChI=1S/C21H21N3O4S/c1-21(2,3)20(26)24-7-9-28-17-5-4-14(10-16(17)24)22-18(25)15-12-29-19(23-15)13-6-8-27-11-13/h4-6,8,10-12H,7,9H2,1-3H3,(H,22,25)
InChIKeyCNIULMJKKZIROA-UHFFFAOYSA-N
XLogP4.43
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
CID 119299910
N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide
CID 55918861
1-[2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetyl]imidazolidin-2-one
CID 55917833
3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide
CID 86950120
1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 86816159
2-(furan-3-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 111543370
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-2,3-dimethylbutanoic acid
CID 97337419
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 110744724
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
CID 110747559
2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200876
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(2-methoxyphenyl)butanamide
CID 86887813
N-[2-(aminomethyl)cyclohexyl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
CID 119612533

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide (CID 86899908) is N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide is CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)c3csc(-c4ccoc4)n3)cc21.
What is the InChIKey of N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CNIULMJKKZIROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-21(2,3)20(26)24-7-9-28-17-5-4-14(10-16(17)24)22-18(25)15-12-29-19(23-15)13-6-8-27-11-13/h4-6,8,10-12H,7,9H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide?
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86899908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).