tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate

C17H29N3O2S — CID 107249854

IUPACtert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNCc2sccc2N)C1
InChIInChI=1S/C17H29N3O2S/c1-17(2,3)22-16(21)20-9-4-5-13(12-20)6-8-19-11-15-14(18)7-10-23-15/h7,10,13,19H,4-6,8-9,11-12,18H2,1-3H3
InChIKeyFHAUQVTXCMZHPF-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 107249854) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate
PubChem CID107249854
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNCc2sccc2N)C1
InChIInChI=1S/C17H29N3O2S/c1-17(2,3)22-16(21)20-9-4-5-13(12-20)6-8-19-11-15-14(18)7-10-23-15/h7,10,13,19H,4-6,8-9,11-12,18H2,1-3H3
InChIKeyFHAUQVTXCMZHPF-UHFFFAOYSA-N
XLogP3.46
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate 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

tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 130474740
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
CID 103748321
tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249143
tert-butyl 3-[2-[(6-methyl-2-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 133483087
tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 103782479
2-[[(1-methylpiperidin-3-yl)methylamino]methyl]thiophen-3-amine
CID 66387990
tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
CID 102672140
tert-butyl 3-[2-(oxolan-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 107249811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate (CID 107249854) is tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCNCc2sccc2N)C1.
What is the InChIKey of tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is FHAUQVTXCMZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-17(2,3)22-16(21)20-9-4-5-13(12-20)6-8-19-11-15-14(18)7-10-23-15/h7,10,13,19H,4-6,8-9,11-12,18H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 339.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 107249854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).