2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile

C13H16N4S — CID 114128591

IUPAC2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCCc1cnc(Cn2c(C)c(C)c(C#N)c2N)s1
InChIInChI=1S/C13H16N4S/c1-4-10-6-16-12(18-10)7-17-9(3)8(2)11(5-14)13(17)15/h6H,4,7,15H2,1-3H3
InChIKeyAHXLXDHPLMYOLL-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.63
Rot. Bonds3

About 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 114128591) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID114128591
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCCc1cnc(Cn2c(C)c(C)c(C#N)c2N)s1
InChIInChI=1S/C13H16N4S/c1-4-10-6-16-12(18-10)7-17-9(3)8(2)11(5-14)13(17)15/h6H,4,7,15H2,1-3H3
InChIKeyAHXLXDHPLMYOLL-UHFFFAOYSA-N
XLogP2.63
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile (CID 114128591) is 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile is CCc1cnc(Cn2c(C)c(C)c(C#N)c2N)s1.
What is the InChIKey of 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is AHXLXDHPLMYOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-4-10-6-16-12(18-10)7-17-9(3)8(2)11(5-14)13(17)15/h6H,4,7,15H2,1-3H3.
What are the key properties of 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 260.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 114128591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).