[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

IUPAC[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
SMILESCCc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCCNCC3)cc1Br)CC2
InChIInChI=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
InChIKeyUXTDESSPGHMLNT-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.92
Rot. Bonds4

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 CID143550861
Molecular FormulaC27H27BrN6OS
Molecular Weight563.53 g/mol
Exact Mass562.12
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
SMILESCCc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCCNCC3)cc1Br)CC2
InChIInChI=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
InChIKeyUXTDESSPGHMLNT-UHFFFAOYSA-N
XLogP4.92
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).