(1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

C22H21N5O3S — CID 134191641

About (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

(1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (PubChem CID 134191641) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
• PubChem CID: 134191641
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
• SMILES: O=C(c1cccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCS(=O)(=O)CC1
• InChI: InChI=1S/C22H21N5O3S/c28-22(27-10-3-12-31(29,30)13-11-27)18-5-1-4-15-14-16(7-8-17(15)18)24-21-20-19(25-26-21)6-2-9-23-20/h1-2,4-9,14H,3,10-13H2,(H2,24,25,26)
• InChIKey: QBXNPWIBLAQOHY-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

The IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (CID 134191641) is (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.

What is the SMILES notation for (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

The canonical SMILES for (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is O=C(c1cccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCS(=O)(=O)CC1.

What is the InChIKey of (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

The InChIKey is QBXNPWIBLAQOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c28-22(27-10-3-12-31(29,30)13-11-27)18-5-1-4-15-14-16(7-8-17(15)18)24-21-20-19(25-26-21)6-2-9-23-20/h1-2,4-9,14H,3,10-13H2,(H2,24,25,26).

What are the key properties of (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

(1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone has a molecular weight of 435.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is sourced from PubChem (CID 134191641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).