tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate

C20H25N3O2S — CID 166200557

IUPACtert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CNCc2ccc(C#N)s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)25-19(24)23(4)14-16-7-5-15(6-8-16)12-22-13-18-10-9-17(11-21)26-18/h5-10,22H,12-14H2,1-4H3
InChIKeyMHZKBHCHUKERFK-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 166200557) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate
PubChem CID166200557
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Nametert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CNCc2ccc(C#N)s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)25-19(24)23(4)14-16-7-5-15(6-8-16)12-22-13-18-10-9-17(11-21)26-18/h5-10,22H,12-14H2,1-4H3
InChIKeyMHZKBHCHUKERFK-UHFFFAOYSA-N
XLogP4.28
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate (CID 166200557) is tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(CNCc2ccc(C#N)s2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is MHZKBHCHUKERFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)25-19(24)23(4)14-16-7-5-15(6-8-16)12-22-13-18-10-9-17(11-21)26-18/h5-10,22H,12-14H2,1-4H3.
What are the key properties of tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 371.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 166200557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).