(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one

C21H21ClN2O2S — CID 29203481

IUPAC(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccccc1Cl)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21ClN2O2S/c1-14(26-18-8-4-2-6-16(18)22)21(25)24-12-10-15(11-13-24)20-23-17-7-3-5-9-19(17)27-20/h2-9,14-15H,10-13H2,1H3/t14-/m0/s1
InChIKeyNIZQWDBGNIPSDF-AWEZNQCLSA-N
MW400.93 g/mol
LogP5.12
Rot. Bonds4

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

(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one (PubChem CID 29203481) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
PubChem CID29203481
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccccc1Cl)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21ClN2O2S/c1-14(26-18-8-4-2-6-16(18)22)21(25)24-12-10-15(11-13-24)20-23-17-7-3-5-9-19(17)27-20/h2-9,14-15H,10-13H2,1H3/t14-/m0/s1
InChIKeyNIZQWDBGNIPSDF-AWEZNQCLSA-N
XLogP5.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one with MolForge

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Related Compounds

N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 55576338
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 8541970
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one (CID 29203481) is (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one is C[C@H](Oc1ccccc1Cl)C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one?
The InChIKey is NIZQWDBGNIPSDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14(26-18-8-4-2-6-16(18)22)21(25)24-12-10-15(11-13-24)20-23-17-7-3-5-9-19(17)27-20/h2-9,14-15H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one?
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one has a molecular weight of 400.93 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one is sourced from PubChem (CID 29203481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).