N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide

C13H17ClINOS — CID 103969561

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide
SMILESO=C(NCC1(CCl)CCCCC1)c1csc(I)c1
InChIInChI=1S/C13H17ClINOS/c14-8-13(4-2-1-3-5-13)9-16-12(17)10-6-11(15)18-7-10/h6-7H,1-5,8-9H2,(H,16,17)
InChIKeyJEDDLABMNJJKSQ-UHFFFAOYSA-N
MW397.71 g/mol
LogP4.27
Rot. Bonds4

About N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide (PubChem CID 103969561) has the molecular formula C13H17ClINOS and a molecular weight of 397.71 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide
PubChem CID103969561
Molecular FormulaC13H17ClINOS
Molecular Weight397.71 g/mol
Exact Mass396.98
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide
SMILESO=C(NCC1(CCl)CCCCC1)c1csc(I)c1
InChIInChI=1S/C13H17ClINOS/c14-8-13(4-2-1-3-5-13)9-16-12(17)10-6-11(15)18-7-10/h6-7H,1-5,8-9H2,(H,16,17)
InChIKeyJEDDLABMNJJKSQ-UHFFFAOYSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.71
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]-4-iodobenzamide
CID 103212632
3,5-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107975178
N-[[1-(chloromethyl)cyclohexyl]methyl]pyridine-4-carboxamide
CID 113359945
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide
CID 103969532
N-(1-cyanocyclohexyl)-5-iodothiophene-3-carboxamide
CID 78949949
N-[[1-(chloromethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
CID 104672791
3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
CID 107994133
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440842
N-[[1-(chloromethyl)cyclopentyl]methyl]pyridine-3-carboxamide
CID 115364055
N-(1-cyanocyclopentyl)-5-iodothiophene-3-carboxamide
CID 78950202
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-methylpyridine-3-carboxamide
CID 113294750

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide (CID 103969561) is N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide is O=C(NCC1(CCl)CCCCC1)c1csc(I)c1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide?
The InChIKey is JEDDLABMNJJKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClINOS/c14-8-13(4-2-1-3-5-13)9-16-12(17)10-6-11(15)18-7-10/h6-7H,1-5,8-9H2,(H,16,17).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide has a molecular weight of 397.71 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 103969561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).