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

C18H17Cl2N3S — CID 1484927

IUPAC2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C18H17Cl2N3S/c19-14-6-5-13(11-15(14)20)12-22-7-9-23(10-8-22)18-21-16-3-1-2-4-17(16)24-18/h1-6,11H,7-10,12H2
InChIKeyUBGFKIBNNWUYCR-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.93
Rot. Bonds3

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

2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1484927) has the molecular formula C18H17Cl2N3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1484927
Molecular FormulaC18H17Cl2N3S
Molecular Weight378.33 g/mol
Exact Mass377.05
IUPAC Name2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C18H17Cl2N3S/c19-14-6-5-13(11-15(14)20)12-22-7-9-23(10-8-22)18-21-16-3-1-2-4-17(16)24-18/h1-6,11H,7-10,12H2
InChIKeyUBGFKIBNNWUYCR-UHFFFAOYSA-N
XLogP4.93
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole
CID 90601986
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
CID 90601908
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 60508451
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
CID 616020
2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
CID 90601922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1484927) is 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is Clc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1Cl.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is UBGFKIBNNWUYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3S/c19-14-6-5-13(11-15(14)20)12-22-7-9-23(10-8-22)18-21-16-3-1-2-4-17(16)24-18/h1-6,11H,7-10,12H2.
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 378.33 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1484927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).