N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C17H17BrN2O3S — CID 47042157

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H17BrN2O3S/c1-19(9-13-8-12(18)11-24-13)16(21)6-7-20-14-4-2-3-5-15(14)23-10-17(20)22/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyXWKKMKFHRMMTLE-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.28
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 47042157) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID47042157
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H17BrN2O3S/c1-19(9-13-8-12(18)11-24-13)16(21)6-7-20-14-4-2-3-5-15(14)23-10-17(20)22/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyXWKKMKFHRMMTLE-UHFFFAOYSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9159322
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27861366
N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 38076039
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645098
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40715621
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 31183028
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55743062
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 47042157) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CN(Cc1cc(Br)cs1)C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is XWKKMKFHRMMTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-19(9-13-8-12(18)11-24-13)16(21)6-7-20-14-4-2-3-5-15(14)23-10-17(20)22/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 409.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 47042157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).