[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone

C23H27N3OS — CID 9150545

IUPAC[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C23H27N3OS/c1-3-25(4-2)19-13-11-17(12-14-19)23(27)26-15-7-8-18(16-26)22-24-20-9-5-6-10-21(20)28-22/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3/t18-/m1/s1
InChIKeyZWWDXISFSOBWGA-GOSISDBHSA-N
MW393.56 g/mol
LogP5.16
Rot. Bonds5

About [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone (PubChem CID 9150545) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
PubChem CID9150545
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C23H27N3OS/c1-3-25(4-2)19-13-11-17(12-14-19)23(27)26-15-7-8-18(16-26)22-24-20-9-5-6-10-21(20)28-22/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3/t18-/m1/s1
InChIKeyZWWDXISFSOBWGA-GOSISDBHSA-N
XLogP5.16
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 72874396
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone?
The IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone (CID 9150545) is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone?
The canonical SMILES for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone is CCN(CC)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone?
The InChIKey is ZWWDXISFSOBWGA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-3-25(4-2)19-13-11-17(12-14-19)23(27)26-15-7-8-18(16-26)22-24-20-9-5-6-10-21(20)28-22/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone?
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone has a molecular weight of 393.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone is sourced from PubChem (CID 9150545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).