4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

C17H16N4OS — CID 56901502

IUPAC4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCOCCNc1cc(-c2ccc3ncsc3c2)c2cc[nH]c2n1
InChIInChI=1S/C17H16N4OS/c1-22-7-6-18-16-9-13(12-4-5-19-17(12)21-16)11-2-3-14-15(8-11)23-10-20-14/h2-5,8-10H,6-7H2,1H3,(H2,18,19,21)
InChIKeyRMCNIXGJYPGTLY-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.90
Rot. Bonds5

About 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 56901502) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID56901502
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCOCCNc1cc(-c2ccc3ncsc3c2)c2cc[nH]c2n1
InChIInChI=1S/C17H16N4OS/c1-22-7-6-18-16-9-13(12-4-5-19-17(12)21-16)11-2-3-14-15(8-11)23-10-20-14/h2-5,8-10H,6-7H2,1H3,(H2,18,19,21)
InChIKeyRMCNIXGJYPGTLY-UHFFFAOYSA-N
XLogP3.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 56901502) is 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is COCCNc1cc(-c2ccc3ncsc3c2)c2cc[nH]c2n1.
What is the InChIKey of 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is RMCNIXGJYPGTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-22-7-6-18-16-9-13(12-4-5-19-17(12)21-16)11-2-3-14-15(8-11)23-10-20-14/h2-5,8-10H,6-7H2,1H3,(H2,18,19,21).
What are the key properties of 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 324.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 56901502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).