1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol

C28H30N2O2S — CID 18930344

IUPAC1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol
SMILESCOc1ccc(CCN2CCC(C(O)(c3ccccc3)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C28H30N2O2S/c1-32-24-13-11-21(12-14-24)15-18-30-19-16-23(17-20-30)28(31,22-7-3-2-4-8-22)27-29-25-9-5-6-10-26(25)33-27/h2-14,23,31H,15-20H2,1H3
InChIKeyAHZRSQHYLLBKAE-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.50
Rot. Bonds7

About 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol

1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol (PubChem CID 18930344) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol
PubChem CID18930344
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol
SMILESCOc1ccc(CCN2CCC(C(O)(c3ccccc3)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C28H30N2O2S/c1-32-24-13-11-21(12-14-24)15-18-30-19-16-23(17-20-30)28(31,22-7-3-2-4-8-22)27-29-25-9-5-6-10-26(25)33-27/h2-14,23,31H,15-20H2,1H3
InChIKeyAHZRSQHYLLBKAE-UHFFFAOYSA-N
XLogP5.50
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
Jnj-26993135
CID 11245596
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11155062
(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)methanol
CID 11211303
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
CID 11291973
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-ol
CID 11416924
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-ol
CID 11473281
3-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 24901587
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
3-(4-Benzothiazol-2-yl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 44332042

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol?
The IUPAC name of 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol (CID 18930344) is 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol?
The canonical SMILES for 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol is COc1ccc(CCN2CCC(C(O)(c3ccccc3)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol?
The InChIKey is AHZRSQHYLLBKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-32-24-13-11-21(12-14-24)15-18-30-19-16-23(17-20-30)28(31,22-7-3-2-4-8-22)27-29-25-9-5-6-10-26(25)33-27/h2-14,23,31H,15-20H2,1H3.
What are the key properties of 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol?
1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol has a molecular weight of 458.63 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-phenylmethanol is sourced from PubChem (CID 18930344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).