[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H23ClN6OS — CID 71554001

IUPAC[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1
InChIInChI=1S/C24H23ClN6OS/c1-15-2-5-21(31-26-6-7-27-31)19(8-15)23(32)29-11-16-9-17(12-29)14-30(13-16)24-28-20-4-3-18(25)10-22(20)33-24/h2-8,10,16-17H,9,11-14H2,1H3
InChIKeyQXHXWQIVOHDMJW-UHFFFAOYSA-N
MW479.01 g/mol
LogP4.44
Rot. Bonds3

About [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71554001) has the molecular formula C24H23ClN6OS and a molecular weight of 479.01 g/mol. Its IUPAC name is [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71554001
Molecular FormulaC24H23ClN6OS
Molecular Weight479.01 g/mol
Exact Mass478.13
IUPAC Name[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1
InChIInChI=1S/C24H23ClN6OS/c1-15-2-5-21(31-26-6-7-27-31)19(8-15)23(32)29-11-16-9-17(12-29)14-30(13-16)24-28-20-4-3-18(25)10-22(20)33-24/h2-8,10,16-17H,9,11-14H2,1H3
InChIKeyQXHXWQIVOHDMJW-UHFFFAOYSA-N
XLogP4.44
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71554001) is [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1.
What is the InChIKey of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QXHXWQIVOHDMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6OS/c1-15-2-5-21(31-26-6-7-27-31)19(8-15)23(32)29-11-16-9-17(12-29)14-30(13-16)24-28-20-4-3-18(25)10-22(20)33-24/h2-8,10,16-17H,9,11-14H2,1H3.
What are the key properties of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 479.01 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71554001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).