[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C24H22ClN5OS — CID 57405646

IUPAC[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccc(Cl)cc5s4)[C@H]3C2)c1
InChIInChI=1S/C24H22ClN5OS/c1-15-3-6-20(30-9-2-8-26-30)18(11-15)23(31)28-10-7-16-13-29(21(16)14-28)24-27-19-5-4-17(25)12-22(19)32-24/h2-6,8-9,11-12,16,21H,7,10,13-14H2,1H3/t16-,21-/m0/s1
InChIKeyHYTQQPYFCYBROJ-KKSFZXQISA-N
MW463.99 g/mol
LogP4.79
Rot. Bonds3

About [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 57405646) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID57405646
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC Name[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccc(Cl)cc5s4)[C@H]3C2)c1
InChIInChI=1S/C24H22ClN5OS/c1-15-3-6-20(30-9-2-8-26-30)18(11-15)23(31)28-10-7-16-13-29(21(16)14-28)24-27-19-5-4-17(25)12-22(19)32-24/h2-6,8-9,11-12,16,21H,7,10,13-14H2,1H3/t16-,21-/m0/s1
InChIKeyHYTQQPYFCYBROJ-KKSFZXQISA-N
XLogP4.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 57405646) is [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccc(Cl)cc5s4)[C@H]3C2)c1.
What is the InChIKey of [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is HYTQQPYFCYBROJ-KKSFZXQISA-N. The full InChI is InChI=1S/C24H22ClN5OS/c1-15-3-6-20(30-9-2-8-26-30)18(11-15)23(31)28-10-7-16-13-29(21(16)14-28)24-27-19-5-4-17(25)12-22(19)32-24/h2-6,8-9,11-12,16,21H,7,10,13-14H2,1H3/t16-,21-/m0/s1.
What are the key properties of [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 463.99 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 57405646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).