2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole

C22H26N2O2S — CID 7999102

IUPAC2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCOc1cc(C)c(CN2CCC(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C22H26N2O2S/c1-15-12-19(25-2)20(26-3)13-17(15)14-24-10-8-16(9-11-24)22-23-18-6-4-5-7-21(18)27-22/h4-7,12-13,16H,8-11,14H2,1-3H3
InChIKeyRFXVFCCYKKRPLI-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.00
Rot. Bonds5

About 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole

2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 7999102) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID7999102
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCOc1cc(C)c(CN2CCC(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C22H26N2O2S/c1-15-12-19(25-2)20(26-3)13-17(15)14-24-10-8-16(9-11-24)22-23-18-6-4-5-7-21(18)27-22/h4-7,12-13,16H,8-11,14H2,1-3H3
InChIKeyRFXVFCCYKKRPLI-UHFFFAOYSA-N
XLogP5.00
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole (CID 7999102) is 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole is COc1cc(C)c(CN2CCC(c3nc4ccccc4s3)CC2)cc1OC.
What is the InChIKey of 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is RFXVFCCYKKRPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15-12-19(25-2)20(26-3)13-17(15)14-24-10-8-16(9-11-24)22-23-18-6-4-5-7-21(18)27-22/h4-7,12-13,16H,8-11,14H2,1-3H3.
What are the key properties of 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 382.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 7999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).