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

C21H18BrN3O3S — CID 24586440

IUPACN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C21H18BrN3O3S/c22-15-7-5-14(6-8-15)11-16-12-23-21(29-16)24-19(26)13-25-17-3-1-2-4-18(17)28-10-9-20(25)27/h1-8,12H,9-11,13H2,(H,23,24,26)
InChIKeyVSWCMXUJTOTQLC-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.25
Rot. Bonds5

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

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 24586440) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID24586440
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC NameN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C21H18BrN3O3S/c22-15-7-5-14(6-8-15)11-16-12-23-21(29-16)24-19(26)13-25-17-3-1-2-4-18(17)28-10-9-20(25)27/h1-8,12H,9-11,13H2,(H,23,24,26)
InChIKeyVSWCMXUJTOTQLC-UHFFFAOYSA-N
XLogP4.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23992686
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 24603739
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 18127599
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 34053444
N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 32777011
(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid
CID 2147674
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034757
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 18164840
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
3-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034915

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 24586440) is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)Nc1ncc(Cc2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is VSWCMXUJTOTQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c22-15-7-5-14(6-8-15)11-16-12-23-21(29-16)24-19(26)13-25-17-3-1-2-4-18(17)28-10-9-20(25)27/h1-8,12H,9-11,13H2,(H,23,24,26).
What are the key properties of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 472.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 24586440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).