tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate

C18H27N3O2S — CID 113415210

IUPACtert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(CNCc2ccc(C#N)s2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27N3O2S/c1-17(2,3)23-16(22)21-9-5-8-18(4,13-21)12-20-11-15-7-6-14(10-19)24-15/h6-7,20H,5,8-9,11-13H2,1-4H3
InChIKeyXZTKMZYSPRWMAI-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate

tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate (PubChem CID 113415210) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
PubChem CID113415210
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Nametert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(CNCc2ccc(C#N)s2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27N3O2S/c1-17(2,3)23-16(22)21-9-5-8-18(4,13-21)12-20-11-15-7-6-14(10-19)24-15/h6-7,20H,5,8-9,11-13H2,1-4H3
InChIKeyXZTKMZYSPRWMAI-UHFFFAOYSA-N
XLogP3.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254661
tert-butyl 3-[[(5-iodofuran-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254655
tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254670
tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254672
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]thiophene-2-carbonitrile
CID 115675572
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 4-(5-cyanothiophen-2-yl)piperidine-1-carboxylate
CID 178075956
tert-butyl 3-methyl-3-[(4-methylpentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530876
tert-butyl 3-methyl-3-[(pentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530867
tert-butyl 3-[[(3-methoxycyclobutyl)amino]methyl]-3-methylpiperidine-1-carboxylate
CID 104872140
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate (CID 113415210) is tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate is CC1(CNCc2ccc(C#N)s2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is XZTKMZYSPRWMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-17(2,3)23-16(22)21-9-5-8-18(4,13-21)12-20-11-15-7-6-14(10-19)24-15/h6-7,20H,5,8-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 113415210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).