N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide

C12H16BrNO2S — CID 106300887

IUPACN-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2(CBr)CCOCC2)s1
InChIInChI=1S/C12H16BrNO2S/c1-9-2-3-10(17-9)11(15)14-12(8-13)4-6-16-7-5-12/h2-3H,4-8H2,1H3,(H,14,15)
InChIKeyOLSCTYYDXDTWIR-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.73
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide (PubChem CID 106300887) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
PubChem CID106300887
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2(CBr)CCOCC2)s1
InChIInChI=1S/C12H16BrNO2S/c1-9-2-3-10(17-9)11(15)14-12(8-13)4-6-16-7-5-12/h2-3H,4-8H2,1H3,(H,14,15)
InChIKeyOLSCTYYDXDTWIR-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-5-chlorothiophene-2-carboxamide
CID 106300903
N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 106300856
N-[1-(hydroxymethyl)cyclohexyl]-5-methylthiophene-2-carboxamide
CID 55082075
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 106304691
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683
N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
CID 106304812
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide (CID 106300887) is N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NC2(CBr)CCOCC2)s1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is OLSCTYYDXDTWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-9-2-3-10(17-9)11(15)14-12(8-13)4-6-16-7-5-12/h2-3H,4-8H2,1H3,(H,14,15).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 318.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 106300887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).