tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H26N2O2S — CID 104954167

IUPACtert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccsc1CNCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O2S/c1-13-7-10-22-15(13)12-18-11-14-5-8-19(9-6-14)16(20)21-17(2,3)4/h5,7,10,18H,6,8-9,11-12H2,1-4H3
InChIKeyCXKGPZANAFFFOS-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.71
Rot. Bonds4

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

tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104954167) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104954167
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccsc1CNCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O2S/c1-13-7-10-22-15(13)12-18-11-14-5-8-19(9-6-14)16(20)21-17(2,3)4/h5,7,10,18H,6,8-9,11-12H2,1-4H3
InChIKeyCXKGPZANAFFFOS-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-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 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954192
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955706
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104954167) is tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccsc1CNCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CXKGPZANAFFFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13-7-10-22-15(13)12-18-11-14-5-8-19(9-6-14)16(20)21-17(2,3)4/h5,7,10,18H,6,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 322.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104954167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).