ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate

C21H22N4O3S — CID 46444268

IUPACethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H22N4O3S/c1-2-27-21(26)18-15(14(10-22)19(23)29-18)12-25-9-5-6-13(11-25)20-24-16-7-3-4-8-17(16)28-20/h3-4,7-8,13H,2,5-6,9,11-12,23H2,1H3
InChIKeyZGBAZQLCOJEORE-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.90
Rot. Bonds5

About ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate (PubChem CID 46444268) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate
PubChem CID46444268
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nameethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H22N4O3S/c1-2-27-21(26)18-15(14(10-22)19(23)29-18)12-25-9-5-6-13(11-25)20-24-16-7-3-4-8-17(16)28-20/h3-4,7-8,13H,2,5-6,9,11-12,23H2,1H3
InChIKeyZGBAZQLCOJEORE-UHFFFAOYSA-N
XLogP3.90
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 46402825
ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
CID 8899129
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
CID 81338545
ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
CID 99793584
2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126767222
2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide
CID 31988858

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate (CID 46444268) is ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is ZGBAZQLCOJEORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-27-21(26)18-15(14(10-22)19(23)29-18)12-25-9-5-6-13(11-25)20-24-16-7-3-4-8-17(16)28-20/h3-4,7-8,13H,2,5-6,9,11-12,23H2,1H3.
What are the key properties of ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 46444268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).