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

C20H23N3OS — CID 112769521

IUPAC2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCOc1cccc(CN2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H23N3OS/c1-24-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-20-21-18-7-2-3-8-19(18)25-20/h2-8,13H,9-12,14-15H2,1H3
InChIKeyURRJKAINYZLTOQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.62
Rot. Bonds5

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

2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 112769521) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
PubChem CID112769521
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCOc1cccc(CN2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H23N3OS/c1-24-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-20-21-18-7-2-3-8-19(18)25-20/h2-8,13H,9-12,14-15H2,1H3
InChIKeyURRJKAINYZLTOQ-UHFFFAOYSA-N
XLogP3.62
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 8711855
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9390444
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (CID 112769521) is 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is COc1cccc(CN2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is URRJKAINYZLTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-24-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-20-21-18-7-2-3-8-19(18)25-20/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 353.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 112769521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).