1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one

C24H23N3OS — CID 129051280

IUPAC1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one
SMILESO=C(CCC[C@@H]1CCCc2ccccc21)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C24H23N3OS/c28-22(13-6-10-18-9-5-8-17-7-1-2-11-20(17)18)19-15-25-27(16-19)24-26-21-12-3-4-14-23(21)29-24/h1-4,7,11-12,14-16,18H,5-6,8-10,13H2/t18-/m0/s1
InChIKeyRREZZZTVCRZBEU-SFHVURJKSA-N
MW401.54 g/mol
LogP5.96
Rot. Bonds6

About 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one

1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one (PubChem CID 129051280) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one
PubChem CID129051280
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one
SMILESO=C(CCC[C@@H]1CCCc2ccccc21)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C24H23N3OS/c28-22(13-6-10-18-9-5-8-17-7-1-2-11-20(17)18)19-15-25-27(16-19)24-26-21-12-3-4-14-23(21)29-24/h1-4,7,11-12,14-16,18H,5-6,8-10,13H2/t18-/m0/s1
InChIKeyRREZZZTVCRZBEU-SFHVURJKSA-N
XLogP5.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one (CID 129051280) is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one is O=C(CCC[C@@H]1CCCc2ccccc21)c1cnn(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one?
The InChIKey is RREZZZTVCRZBEU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N3OS/c28-22(13-6-10-18-9-5-8-17-7-1-2-11-20(17)18)19-15-25-27(16-19)24-26-21-12-3-4-14-23(21)29-24/h1-4,7,11-12,14-16,18H,5-6,8-10,13H2/t18-/m0/s1.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one?
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one has a molecular weight of 401.54 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one is sourced from PubChem (CID 129051280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).