4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol

C20H22N2OS — CID 135891012

IUPAC4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCCCN1Cc1cc(-c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C20H22N2OS/c1-14-6-4-5-11-22(14)13-16-12-15(9-10-18(16)23)20-21-17-7-2-3-8-19(17)24-20/h2-3,7-10,12,14,23H,4-6,11,13H2,1H3
InChIKeyDOMWNLXQXNWXRT-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.04
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol

4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol (PubChem CID 135891012) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol
PubChem CID135891012
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCCCN1Cc1cc(-c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C20H22N2OS/c1-14-6-4-5-11-22(14)13-16-12-15(9-10-18(16)23)20-21-17-7-2-3-8-19(17)24-20/h2-3,7-10,12,14,23H,4-6,11,13H2,1H3
InChIKeyDOMWNLXQXNWXRT-UHFFFAOYSA-N
XLogP5.04
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
4-(7-chloroquinolin-4-yl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
CID 135888232
4-(7-chloroquinolin-4-yl)-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 135888231
2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-pyridin-2-ylphenol
CID 135950417
N-methyl-3-[(2-methylpiperidin-1-yl)methyl]quinolin-2-amine
CID 62178927
3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one
CID 23889604
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylpiperidin-1-yl)acetamide
CID 78815678
4,5-dichloro-2-[(2-methylpiperidin-1-yl)methyl]phenol;methanol
CID 156723320
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
4-(3,6-dimethylpyrazin-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol
CID 135914453
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol (CID 135891012) is 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol is CC1CCCCN1Cc1cc(-c2nc3ccccc3s2)ccc1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol?
The InChIKey is DOMWNLXQXNWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-14-6-4-5-11-22(14)13-16-12-15(9-10-18(16)23)20-21-17-7-2-3-8-19(17)24-20/h2-3,7-10,12,14,23H,4-6,11,13H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol?
4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol has a molecular weight of 338.48 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 135891012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).