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

C21H23F2N3O2S — CID 8711855

IUPAC2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCOc1cc(CN2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O2S/c1-27-18-12-15(6-7-17(18)28-21(22)23)13-25-8-10-26(11-9-25)14-20-24-16-4-2-3-5-19(16)29-20/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyPHVUEFQRVFGXCP-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.22
Rot. Bonds7

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

2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 8711855) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
PubChem CID8711855
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCOc1cc(CN2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O2S/c1-27-18-12-15(6-7-17(18)28-21(22)23)13-25-8-10-26(11-9-25)14-20-24-16-4-2-3-5-19(16)29-20/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyPHVUEFQRVFGXCP-UHFFFAOYSA-N
XLogP4.22
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 8553411
2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 30725962
1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
CID 46882447
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 24740748
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (CID 8711855) is 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is COc1cc(CN2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC(F)F.
What is the InChIKey of 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is PHVUEFQRVFGXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-27-18-12-15(6-7-17(18)28-21(22)23)13-25-8-10-26(11-9-25)14-20-24-16-4-2-3-5-19(16)29-20/h2-7,12,21H,8-11,13-14H2,1H3.
What are the key properties of 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 419.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 8711855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).