[3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone

C₂₇H₂₇BrN₆OS — CID 143550861

About [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone

[3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 143550861) has the molecular formula C₂₇H₂₇BrN₆OS and a molecular weight of 563.53 g/mol. Its IUPAC name is [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

• Compound Name: [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone
• PubChem CID: 143550861
• Molecular Formula: C₂₇H₂₇BrN₆OS
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.12
• IUPAC Name: [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone
• SMILES: CCc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCCNCC3)cc1Br)CC2
• InChI: InChI=1S/C27H27BrN6OS/c1-2-23-31-21-8-7-19-24(18-5-3-10-30-16-18)32-34(25(19)26(21)36-23)22-9-6-17(15-20(22)28)27(35)33-13-4-11-29-12-14-33/h3,5-6,9-10,15-16,29H,2,4,7-8,11-14H2,1H3
• InChIKey: UXTDESSPGHMLNT-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone?

The IUPAC name of [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone (CID 143550861) is [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone.

What is the SMILES notation for [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone?

The canonical SMILES for [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone is CCc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCCNCC3)cc1Br)CC2.

What is the InChIKey of [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone?

The InChIKey is UXTDESSPGHMLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6OS/c1-2-23-31-21-8-7-19-24(18-5-3-10-30-16-18)32-34(25(19)26(21)36-23)22-9-6-17(15-20(22)28)27(35)33-13-4-11-29-12-14-33/h3,5-6,9-10,15-16,29H,2,4,7-8,11-14H2,1H3.

What are the key properties of [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone?

[3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 563.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-4-(7-ethyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 143550861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143550861 — identifiers, structure, computed properties (public domain)

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