butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate

C22H28N2O3S — CID 142030476

IUPACbutyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(CN(C(=O)c2cccs2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O3S/c1-2-3-14-27-22(26)23-13-7-9-18(16-23)17-24(19-10-5-4-6-11-19)21(25)20-12-8-15-28-20/h4-6,8,10-12,15,18H,2-3,7,9,13-14,16-17H2,1H3
InChIKeyMVOIXYGXXRKPQJ-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.04
Rot. Bonds7

About butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate

butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 142030476) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate
PubChem CID142030476
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Namebutyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(CN(C(=O)c2cccs2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O3S/c1-2-3-14-27-22(26)23-13-7-9-18(16-23)17-24(19-10-5-4-6-11-19)21(25)20-12-8-15-28-20/h4-6,8,10-12,15,18H,2-3,7,9,13-14,16-17H2,1H3
InChIKeyMVOIXYGXXRKPQJ-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
3-methyl-N-phenyl-N-(thiophene-2-carbonyl)piperidine-1-carboxamide
CID 11142038
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
tert-butyl (3R)-3-[[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 97167354
3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid
CID 22506620
N-[(1-acetylpiperidin-3-yl)methyl]-N-phenylcyclopenta-1,3-diene-1-carboxamide
CID 142167438
methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
CID 161345821
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
2-[1-(thiophene-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690225
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate (CID 142030476) is butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC(CN(C(=O)c2cccs2)c2ccccc2)C1.
What is the InChIKey of butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is MVOIXYGXXRKPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-3-14-27-22(26)23-13-7-9-18(16-23)17-24(19-10-5-4-6-11-19)21(25)20-12-8-15-28-20/h4-6,8,10-12,15,18H,2-3,7,9,13-14,16-17H2,1H3.
What are the key properties of butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate?
butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142030476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).