N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

C18H21BrN2O2S3 — CID 43062602

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccc(Br)s1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C18H21BrN2O2S3/c19-16-6-5-14(26-16)12-24-10-7-20-17(22)13-3-1-8-21(11-13)18(23)15-4-2-9-25-15/h2,4-6,9,13H,1,3,7-8,10-12H2,(H,20,22)
InChIKeySPLJQUQFNRJVRR-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.47
Rot. Bonds7

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (PubChem CID 43062602) has the molecular formula C18H21BrN2O2S3 and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
PubChem CID43062602
Molecular FormulaC18H21BrN2O2S3
Molecular Weight473.48 g/mol
Exact Mass471.99
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccc(Br)s1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C18H21BrN2O2S3/c19-16-6-5-14(26-16)12-24-10-7-20-17(22)13-3-1-8-21(11-13)18(23)15-4-2-9-25-15/h2,4-6,9,13H,1,3,7-8,10-12H2,(H,20,22)
InChIKeySPLJQUQFNRJVRR-UHFFFAOYSA-N
XLogP4.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (CID 43062602) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is O=C(NCCSCc1ccc(Br)s1)C1CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is SPLJQUQFNRJVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S3/c19-16-6-5-14(26-16)12-24-10-7-20-17(22)13-3-1-8-21(11-13)18(23)15-4-2-9-25-15/h2,4-6,9,13H,1,3,7-8,10-12H2,(H,20,22).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 43062602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).