2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide

C12H14Cl3NOS — CID 107966085

IUPAC2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCCC1CCl)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14Cl3NOS/c13-5-7-2-1-3-8(7)6-16-12(17)9-4-10(14)18-11(9)15/h4,7-8H,1-3,5-6H2,(H,16,17)
InChIKeyZESIKGDGGCOHAK-UHFFFAOYSA-N
MW326.68 g/mol
LogP4.44
Rot. Bonds4

About 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide

2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide (PubChem CID 107966085) has the molecular formula C12H14Cl3NOS and a molecular weight of 326.68 g/mol. Its IUPAC name is 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide
PubChem CID107966085
Molecular FormulaC12H14Cl3NOS
Molecular Weight326.68 g/mol
Exact Mass324.99
IUPAC Name2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCCC1CCl)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14Cl3NOS/c13-5-7-2-1-3-8(7)6-16-12(17)9-4-10(14)18-11(9)15/h4,7-8H,1-3,5-6H2,(H,16,17)
InChIKeyZESIKGDGGCOHAK-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide
CID 107966136
2,5-dichloro-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide
CID 103806352
5-chloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 114306808
4-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]-2-hydroxybenzamide
CID 114307019
2,5-dichloro-N-(piperidin-4-ylmethyl)thiophene-3-carboxamide
CID 103805410
4-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]-2-fluorobenzamide
CID 114306984
N-[[2-(chloromethyl)cyclohexyl]methyl]-2,5-dihydroxybenzamide
CID 107725996
N-[[2-(chloromethyl)cyclopentyl]methyl]-2,5-dimethoxybenzamide
CID 114306706
N-[2-(bromomethyl)cyclopentyl]-2,5-dichlorothiophene-3-carboxamide
CID 106366353
2,5-dichloro-N-(piperidin-3-ylmethyl)thiophene-3-carboxamide;hydrochloride
CID 119461858
N-[[2-(chloromethyl)cyclopentyl]methyl]-2-(4-chlorophenyl)acetamide
CID 113273831
2-cyclobutyl-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 103162435

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide (CID 107966085) is 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide is O=C(NCC1CCCC1CCl)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide?
The InChIKey is ZESIKGDGGCOHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NOS/c13-5-7-2-1-3-8(7)6-16-12(17)9-4-10(14)18-11(9)15/h4,7-8H,1-3,5-6H2,(H,16,17).
What are the key properties of 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide?
2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide has a molecular weight of 326.68 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107966085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).