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

C21H25N3OS2 — CID 24949690

IUPAC2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N3OS2/c1-25-19-9-4-3-8-18(19)24-14-12-23(13-15-24)11-6-16-26-21-22-17-7-2-5-10-20(17)27-21/h2-5,7-10H,6,11-16H2,1H3
InChIKeyXGBAGSLZEBECDF-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.61
Rot. Bonds7

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

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole (PubChem CID 24949690) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
PubChem CID24949690
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N3OS2/c1-25-19-9-4-3-8-18(19)24-14-12-23(13-15-24)11-6-16-26-21-22-17-7-2-5-10-20(17)27-21/h2-5,7-10H,6,11-16H2,1H3
InChIKeyXGBAGSLZEBECDF-UHFFFAOYSA-N
XLogP4.61
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzothiazole
CID 160888047
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole
CID 24949695
1-[3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]propyl]-4-(2-methoxyphenyl)piperazine
CID 71294087
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
CID 155529400
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one
CID 164620134
N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805876

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole (CID 24949690) is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole is COc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
The InChIKey is XGBAGSLZEBECDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-25-19-9-4-3-8-18(19)24-14-12-23(13-15-24)11-6-16-26-21-22-17-7-2-5-10-20(17)27-21/h2-5,7-10H,6,11-16H2,1H3.
What are the key properties of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole has a molecular weight of 399.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 24949690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).