2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C19H21N3OS — CID 1484929

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H21N3OS/c1-23-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)19-20-17-4-2-3-5-18(17)24-19/h2-9H,10-14H2,1H3
InChIKeyNVQGQGGIFCUOHG-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1484929) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1484929
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H21N3OS/c1-23-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)19-20-17-4-2-3-5-18(17)24-19/h2-9H,10-14H2,1H3
InChIKeyNVQGQGGIFCUOHG-UHFFFAOYSA-N
XLogP3.63
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1484929) is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is NVQGQGGIFCUOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-23-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)19-20-17-4-2-3-5-18(17)24-19/h2-9H,10-14H2,1H3.
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 339.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1484929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).