5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

C18H17FN6O3S — CID 134354090

IUPAC5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(F)c2c(c1)OCC(NC(=O)c1n[nH]c(Cc3ccc(N)s3)n1)C(=O)N2
InChIInChI=1S/C18H17FN6O3S/c1-8-4-10(19)15-12(5-8)28-7-11(17(26)23-15)21-18(27)16-22-14(24-25-16)6-9-2-3-13(20)29-9/h2-5,11H,6-7,20H2,1H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyIJFZOPFQMKQMJG-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.62
Rot. Bonds4

About 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 134354090) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID134354090
Molecular FormulaC18H17FN6O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(F)c2c(c1)OCC(NC(=O)c1n[nH]c(Cc3ccc(N)s3)n1)C(=O)N2
InChIInChI=1S/C18H17FN6O3S/c1-8-4-10(19)15-12(5-8)28-7-11(17(26)23-15)21-18(27)16-22-14(24-25-16)6-9-2-3-13(20)29-9/h2-5,11H,6-7,20H2,1H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyIJFZOPFQMKQMJG-UHFFFAOYSA-N
XLogP1.62
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 134354090) is 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is Cc1cc(F)c2c(c1)OCC(NC(=O)c1n[nH]c(Cc3ccc(N)s3)n1)C(=O)N2.
What is the InChIKey of 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is IJFZOPFQMKQMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c1-8-4-10(19)15-12(5-8)28-7-11(17(26)23-15)21-18(27)16-22-14(24-25-16)6-9-2-3-13(20)29-9/h2-5,11H,6-7,20H2,1H3,(H,21,27)(H,23,26)(H,22,24,25).
What are the key properties of 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).