tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H25ClN2O2S — CID 102976986

IUPACtert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)c1csc(Cl)c1
InChIInChI=1S/C17H25ClN2O2S/c1-12(14-9-15(18)23-11-14)19-10-13-5-7-20(8-6-13)16(21)22-17(2,3)4/h5,9,11-12,19H,6-8,10H2,1-4H3
InChIKeyLIDFGEZDYKDZOK-UHFFFAOYSA-N
MW356.92 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102976986) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102976986
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Nametert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)c1csc(Cl)c1
InChIInChI=1S/C17H25ClN2O2S/c1-12(14-9-15(18)23-11-14)19-10-13-5-7-20(8-6-13)16(21)22-17(2,3)4/h5,9,11-12,19H,6-8,10H2,1-4H3
InChIKeyLIDFGEZDYKDZOK-UHFFFAOYSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104952433
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954167
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955706
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205983
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
2-[1-(5-chlorothiophen-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 102976318
tert-butyl 4-[(oxolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102976986) is tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)c1csc(Cl)c1.
What is the InChIKey of tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LIDFGEZDYKDZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S/c1-12(14-9-15(18)23-11-14)19-10-13-5-7-20(8-6-13)16(21)22-17(2,3)4/h5,9,11-12,19H,6-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 356.92 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102976986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).