7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

C22H26N2O4S — CID 67275227

IUPAC7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESCOc1cc(OC)c(CC2CCN(c3ccc(O)c4ncsc34)CC2)c(OC)c1
InChIInChI=1S/C22H26N2O4S/c1-26-15-11-19(27-2)16(20(12-15)28-3)10-14-6-8-24(9-7-14)17-4-5-18(25)21-22(17)29-13-23-21/h4-5,11-14,25H,6-10H2,1-3H3
InChIKeyXBLLPHPUWILRFJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.49
Rot. Bonds6

About 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 67275227) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID67275227
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESCOc1cc(OC)c(CC2CCN(c3ccc(O)c4ncsc34)CC2)c(OC)c1
InChIInChI=1S/C22H26N2O4S/c1-26-15-11-19(27-2)16(20(12-15)28-3)10-14-6-8-24(9-7-14)17-4-5-18(25)21-22(17)29-13-23-21/h4-5,11-14,25H,6-10H2,1-3H3
InChIKeyXBLLPHPUWILRFJ-UHFFFAOYSA-N
XLogP4.49
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 67275227) is 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is COc1cc(OC)c(CC2CCN(c3ccc(O)c4ncsc34)CC2)c(OC)c1.
What is the InChIKey of 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is XBLLPHPUWILRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-26-15-11-19(27-2)16(20(12-15)28-3)10-14-6-8-24(9-7-14)17-4-5-18(25)21-22(17)29-13-23-21/h4-5,11-14,25H,6-10H2,1-3H3.
What are the key properties of 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 414.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,4,6-trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 67275227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).