N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide

C19H18N6O2S — CID 145420431

IUPACN-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2s1
InChIInChI=1S/C19H18N6O2S/c1-12(26)20-19-21-14-5-4-13(11-16(14)28-19)17-22-18(24-7-9-27-10-8-24)15-3-2-6-25(15)23-17/h2-6,11H,7-10H2,1H3,(H,20,21,26)
InChIKeyVZPRVHOKPFOIJV-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.80
Rot. Bonds3

About N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide

N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 145420431) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID145420431
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC NameN-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2s1
InChIInChI=1S/C19H18N6O2S/c1-12(26)20-19-21-14-5-4-13(11-16(14)28-19)17-22-18(24-7-9-27-10-8-24)15-3-2-6-25(15)23-17/h2-6,11H,7-10H2,1H3,(H,20,21,26)
InChIKeyVZPRVHOKPFOIJV-UHFFFAOYSA-N
XLogP2.80
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide (CID 145420431) is N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2s1.
What is the InChIKey of N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is VZPRVHOKPFOIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-12(26)20-19-21-14-5-4-13(11-16(14)28-19)17-22-18(24-7-9-27-10-8-24)15-3-2-6-25(15)23-17/h2-6,11H,7-10H2,1H3,(H,20,21,26).
What are the key properties of N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide?
N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 394.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 145420431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).