N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide

C13H22BrNOS — CID 115364206

IUPACN-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide
SMILESO=C(NCC1(CBr)CCCC1)C1CCCCS1
InChIInChI=1S/C13H22BrNOS/c14-9-13(6-2-3-7-13)10-15-12(16)11-5-1-4-8-17-11/h11H,1-10H2,(H,15,16)
InChIKeyGNTJCDWDZMFJQW-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.34
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide

N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide (PubChem CID 115364206) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide
PubChem CID115364206
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC NameN-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide
SMILESO=C(NCC1(CBr)CCCC1)C1CCCCS1
InChIInChI=1S/C13H22BrNOS/c14-9-13(6-2-3-7-13)10-15-12(16)11-5-1-4-8-17-11/h11H,1-10H2,(H,15,16)
InChIKeyGNTJCDWDZMFJQW-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309618
1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443450
N-[[1-(bromomethyl)cyclopropyl]methyl]cyclobutanecarboxamide
CID 115456256
N-[[1-(bromomethyl)cyclopropyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 115456221
N-(3-hydroxypropyl)thiane-2-carboxamide
CID 80595762
N-[[1-(bromomethyl)cyclopentyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 114097212
N-butylthiane-2-carboxamide
CID 110848251
N-[(3-hydroxycyclobutyl)methyl]thiane-2-carboxamide
CID 80595405
N-(4-chlorobutyl)thiane-2-carboxamide
CID 106845450
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide
CID 80595877
N-[2-(2-hydroxyethoxy)ethyl]thiane-2-carboxamide
CID 80596299

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide (CID 115364206) is N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide is O=C(NCC1(CBr)CCCC1)C1CCCCS1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide?
The InChIKey is GNTJCDWDZMFJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNOS/c14-9-13(6-2-3-7-13)10-15-12(16)11-5-1-4-8-17-11/h11H,1-10H2,(H,15,16).
What are the key properties of N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide?
N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide has a molecular weight of 320.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide is sourced from PubChem (CID 115364206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).