1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one

C23H23N3OS — CID 31791984

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one
SMILESO=C(CCn1ccc2ccccc21)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H23N3OS/c27-22(13-16-25-15-12-17-7-1-3-9-19(17)25)26-14-6-5-10-20(26)23-24-18-8-2-4-11-21(18)28-23/h1-4,7-9,11-12,15,20H,5-6,10,13-14,16H2/t20-/m0/s1
InChIKeyQZYVDCADUDQRLN-FQEVSTJZSA-N
MW389.52 g/mol
LogP5.39
Rot. Bonds4

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one (PubChem CID 31791984) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one
PubChem CID31791984
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one
SMILESO=C(CCn1ccc2ccccc21)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H23N3OS/c27-22(13-16-25-15-12-17-7-1-3-9-19(17)25)26-14-6-5-10-20(26)23-24-18-8-2-4-11-21(18)28-23/h1-4,7-9,11-12,15,20H,5-6,10,13-14,16H2/t20-/m0/s1
InChIKeyQZYVDCADUDQRLN-FQEVSTJZSA-N
XLogP5.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone
CID 126418747
1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one
CID 71664697
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 25380195
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9266346

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one (CID 31791984) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one is O=C(CCn1ccc2ccccc21)N1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one?
The InChIKey is QZYVDCADUDQRLN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3OS/c27-22(13-16-25-15-12-17-7-1-3-9-19(17)25)26-14-6-5-10-20(26)23-24-18-8-2-4-11-21(18)28-23/h1-4,7-9,11-12,15,20H,5-6,10,13-14,16H2/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one?
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one has a molecular weight of 389.52 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one is sourced from PubChem (CID 31791984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).