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

C13H16N4S — CID 75505661

IUPAC4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCc1cnc(NCc2cc(C#N)n(C)c2C)s1
InChIInChI=1S/C13H16N4S/c1-4-12-8-16-13(18-12)15-7-10-5-11(6-14)17(3)9(10)2/h5,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyIXRGQLMNYUFUGA-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.84
Rot. Bonds4

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

4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 75505661) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID75505661
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCc1cnc(NCc2cc(C#N)n(C)c2C)s1
InChIInChI=1S/C13H16N4S/c1-4-12-8-16-13(18-12)15-7-10-5-11(6-14)17(3)9(10)2/h5,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyIXRGQLMNYUFUGA-UHFFFAOYSA-N
XLogP2.84
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 75505661) is 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CCc1cnc(NCc2cc(C#N)n(C)c2C)s1.
What is the InChIKey of 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is IXRGQLMNYUFUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-4-12-8-16-13(18-12)15-7-10-5-11(6-14)17(3)9(10)2/h5,8H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 260.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 75505661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).