1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

C24H24N4OS — CID 9489157

IUPAC1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H24N4OS/c29-23(13-12-18-15-25-28(16-18)20-8-2-1-3-9-20)27-14-6-7-19(17-27)24-26-21-10-4-5-11-22(21)30-24/h1-5,8-11,15-16,19H,6-7,12-14,17H2/t19-/m1/s1
InChIKeyRPDAGHWFMUBQBO-LJQANCHMSA-N
MW416.55 g/mol
LogP4.82
Rot. Bonds5

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 9489157) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
PubChem CID9489157
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H24N4OS/c29-23(13-12-18-15-25-28(16-18)20-8-2-1-3-9-20)27-14-6-7-19(17-27)24-26-21-10-4-5-11-22(21)30-24/h1-5,8-11,15-16,19H,6-7,12-14,17H2/t19-/m1/s1
InChIKeyRPDAGHWFMUBQBO-LJQANCHMSA-N
XLogP4.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9266346
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CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one
CID 40819972
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CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
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CID 135622289
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1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
N-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 9452134
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 8849883
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (CID 9489157) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is O=C(CCc1cnn(-c2ccccc2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The InChIKey is RPDAGHWFMUBQBO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-23(13-12-18-15-25-28(16-18)20-8-2-1-3-9-20)27-14-6-7-19(17-27)24-26-21-10-4-5-11-22(21)30-24/h1-5,8-11,15-16,19H,6-7,12-14,17H2/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 416.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 9489157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).