4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole

C21H21Cl2N3S — CID 22195641

IUPAC4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESClc1cccc(Cl)c1CN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H21Cl2N3S/c22-19-7-4-8-20(23)18(19)14-26-11-9-25(10-12-26)13-17-15-27-21(24-17)16-5-2-1-3-6-16/h1-8,15H,9-14H2
InChIKeyCIJBGIQQLWQKPM-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.43
Rot. Bonds5

About 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole

4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 22195641) has the molecular formula C21H21Cl2N3S and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID22195641
Molecular FormulaC21H21Cl2N3S
Molecular Weight418.39 g/mol
Exact Mass417.08
IUPAC Name4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESClc1cccc(Cl)c1CN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H21Cl2N3S/c22-19-7-4-8-20(23)18(19)14-26-11-9-25(10-12-26)13-17-15-27-21(24-17)16-5-2-1-3-6-16/h1-8,15H,9-14H2
InChIKeyCIJBGIQQLWQKPM-UHFFFAOYSA-N
XLogP5.43
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195276
2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile
CID 51075203
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
2-ethyl-5-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 30411659
phenyl-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 16605883
2-(3-methylphenyl)-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 22197561
4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 6465501
(2,2-dichloro-1-methylcyclopropyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 43045614
4-[[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 90533496
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 22195641) is 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is Clc1cccc(Cl)c1CN1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is CIJBGIQQLWQKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3S/c22-19-7-4-8-20(23)18(19)14-26-11-9-25(10-12-26)13-17-15-27-21(24-17)16-5-2-1-3-6-16/h1-8,15H,9-14H2.
What are the key properties of 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 418.39 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 22195641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).