N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C16H15BrN2O3S — CID 32777011

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCc1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O3S/c17-14-6-5-11(23-14)9-18-15(20)10-19-12-3-1-2-4-13(12)22-8-7-16(19)21/h1-6H,7-10H2,(H,18,20)
InChIKeyRJIIOVSMHPMGHS-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.94
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 32777011) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID32777011
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCc1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O3S/c17-14-6-5-11(23-14)9-18-15(20)10-19-12-3-1-2-4-13(12)22-8-7-16(19)21/h1-6H,7-10H2,(H,18,20)
InChIKeyRJIIOVSMHPMGHS-UHFFFAOYSA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 32776574
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 18143927
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9405641
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9155167
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 138995970
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 24586440
N-[(5-bromothiophen-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78864516
2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]-2-phenylacetamide
CID 71900075

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 32777011) is N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is RJIIOVSMHPMGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c17-14-6-5-11(23-14)9-18-15(20)10-19-12-3-1-2-4-13(12)22-8-7-16(19)21/h1-6H,7-10H2,(H,18,20).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 395.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 32777011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).