N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine

C21H21N5S — CID 143483439

About N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine

N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 143483439) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 143483439
• Molecular Formula: C21H21N5S
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.15
• IUPAC Name: N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CCC1
• InChI: InChI=1S/C21H21N5S/c1-26-9-2-3-14(7-10-26)19-12-16-17(6-8-22-21(16)25-19)24-15-4-5-18-20(11-15)27-13-23-18/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,24,25)
• InChIKey: JSAGXHRTYQTJDH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.50
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine?

The IUPAC name of N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine (CID 143483439) is N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine is CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CCC1.

What is the InChIKey of N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine?

The InChIKey is JSAGXHRTYQTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-26-9-2-3-14(7-10-26)19-12-16-17(6-8-22-21(16)25-19)24-15-4-5-18-20(11-15)27-13-23-18/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,24,25).

What are the key properties of N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine?

N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 375.50 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 143483439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).