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

C25H21N5O2S2 — CID 143181433

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

N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 143181433) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 143181433
• Molecular Formula: C25H21N5O2S2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.11
• IUPAC Name: N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: O=S(=O)(c1ccccc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C25H21N5O2S2/c31-34(32,19-4-2-1-3-5-19)30-12-9-17(10-13-30)23-15-20-21(8-11-26-25(20)29-23)28-18-6-7-22-24(14-18)33-16-27-22/h1-9,11,14-16H,10,12-13H2,(H2,26,28,29)
• InChIKey: FZJQTRQQXANFGU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine (CID 143181433) is N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine.

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

The canonical SMILES for N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine is O=S(=O)(c1ccccc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.

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

The InChIKey is FZJQTRQQXANFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c31-34(32,19-4-2-1-3-5-19)30-12-9-17(10-13-30)23-15-20-21(8-11-26-25(20)29-23)28-18-6-7-22-24(14-18)33-16-27-22/h1-9,11,14-16H,10,12-13H2,(H2,26,28,29).

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

N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 487.61 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 143181433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).