1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol

C23H28N2O2S — CID 55346195

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H28N2O2S/c1-16-6-5-7-17(2)22(16)27-15-19(26)14-25-12-10-18(11-13-25)23-24-20-8-3-4-9-21(20)28-23/h3-9,18-19,26H,10-15H2,1-2H3
InChIKeyTUGHOUSFCGLWBU-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.53
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 55346195) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID55346195
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H28N2O2S/c1-16-6-5-7-17(2)22(16)27-15-19(26)14-25-12-10-18(11-13-25)23-24-20-8-3-4-9-21(20)28-23/h3-9,18-19,26H,10-15H2,1-2H3
InChIKeyTUGHOUSFCGLWBU-UHFFFAOYSA-N
XLogP4.53
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 18081735
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237803
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 12073485
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 110900550
1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-N,N-dimethylpiperidine-4-carboxamide
CID 110882096
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14575772
(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2499294
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol (CID 55346195) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol is Cc1cccc(C)c1OCC(O)CN1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is TUGHOUSFCGLWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-16-6-5-7-17(2)22(16)27-15-19(26)14-25-12-10-18(11-13-25)23-24-20-8-3-4-9-21(20)28-23/h3-9,18-19,26H,10-15H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 396.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 55346195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).