(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one

C22H31N3OS — CID 9336851

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCC(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C22H31N3OS/c1-15-12-16(2)14-25(13-15)22(26)17(3)24-10-8-18(9-11-24)21-23-19-6-4-5-7-20(19)27-21/h4-7,15-18H,8-14H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyCOZNADFXMNGJRS-BRWVUGGUSA-N
MW385.58 g/mol
LogP4.37
Rot. Bonds3

About (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 9336851) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID9336851
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCC(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C22H31N3OS/c1-15-12-16(2)14-25(13-15)22(26)17(3)24-10-8-18(9-11-24)21-23-19-6-4-5-7-20(19)27-21/h4-7,15-18H,8-14H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyCOZNADFXMNGJRS-BRWVUGGUSA-N
XLogP4.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9206680
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide
CID 9356997
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 98751980
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 9336851) is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one is C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCC(c3nc4ccccc4s3)CC2)C1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is COZNADFXMNGJRS-BRWVUGGUSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-15-12-16(2)14-25(13-15)22(26)17(3)24-10-8-18(9-11-24)21-23-19-6-4-5-7-20(19)27-21/h4-7,15-18H,8-14H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 385.58 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 9336851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).