N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide

C11H14ClNO2S — CID 106300315

IUPACN-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)c1cccs1
InChIInChI=1S/C11H14ClNO2S/c12-8-11(3-5-15-6-4-11)13-10(14)9-2-1-7-16-9/h1-2,7H,3-6,8H2,(H,13,14)
InChIKeyPSCFZPUQJVBOCS-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.27
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide

N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide (PubChem CID 106300315) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide
PubChem CID106300315
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)c1cccs1
InChIInChI=1S/C11H14ClNO2S/c12-8-11(3-5-15-6-4-11)13-10(14)9-2-1-7-16-9/h1-2,7H,3-6,8H2,(H,13,14)
InChIKeyPSCFZPUQJVBOCS-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.27
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-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106300646
N-[4-(chloromethyl)oxan-4-yl]-3-iodobenzamide
CID 106300481
N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzamide
CID 106300657
5-chloro-N-[4-(chloromethyl)oxan-4-yl]furan-2-carboxamide
CID 106300283
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-[(4-thiophen-2-yloxan-4-yl)methyl]thiophene-2-carboxamide
CID 30943585
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
N-[4-(chloromethyl)oxan-4-yl]quinoline-8-carboxamide
CID 106300490
N-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide
CID 114170454
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
CID 106304812

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide (CID 106300315) is N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide is O=C(NC1(CCl)CCOCC1)c1cccs1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide?
The InChIKey is PSCFZPUQJVBOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-8-11(3-5-15-6-4-11)13-10(14)9-2-1-7-16-9/h1-2,7H,3-6,8H2,(H,13,14).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide has a molecular weight of 259.76 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 106300315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).