(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol

C22H27N2O2S+ — CID 2499294

IUPAC(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@H](O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C22H26N2O2S/c1-16-5-4-6-19(13-16)26-15-18(25)14-24-11-9-17(10-12-24)22-23-20-7-2-3-8-21(20)27-22/h2-8,13,17-18,25H,9-12,14-15H2,1H3/p+1/t18-/m1/s1
InChIKeyUHZQVPWZXXLSNV-GOSISDBHSA-O
MW383.54 g/mol
LogP2.81
Rot. Bonds6

About (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol

(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 2499294) has the molecular formula C22H27N2O2S+ and a molecular weight of 383.54 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
PubChem CID2499294
Molecular FormulaC22H27N2O2S+
Molecular Weight383.54 g/mol
Exact Mass383.18
IUPAC Name(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@H](O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C22H26N2O2S/c1-16-5-4-6-19(13-16)26-15-18(25)14-24-11-9-17(10-12-24)22-23-20-7-2-3-8-21(20)27-22/h2-8,13,17-18,25H,9-12,14-15H2,1H3/p+1/t18-/m1/s1
InChIKeyUHZQVPWZXXLSNV-GOSISDBHSA-O
XLogP2.81
TPSA46.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6992895
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 55346195
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 21007836
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7435523
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8676877
ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8676891

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol (CID 2499294) is (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OC[C@H](O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is UHZQVPWZXXLSNV-GOSISDBHSA-O. The full InChI is InChI=1S/C22H26N2O2S/c1-16-5-4-6-19(13-16)26-15-18(25)14-24-11-9-17(10-12-24)22-23-20-7-2-3-8-21(20)27-22/h2-8,13,17-18,25H,9-12,14-15H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol?
(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 383.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 2499294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).