2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone

C22H19ClN4O2S — CID 2811136

IUPAC2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
SMILESO=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C22H19ClN4O2S/c23-16-6-7-21-18(12-16)24-22(30-21)27-10-8-26(9-11-27)14-19(28)20-13-17(25-29-20)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyHIEPPGFAVWANGP-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.61
Rot. Bonds5

About 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone

2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone (PubChem CID 2811136) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
PubChem CID2811136
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
SMILESO=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C22H19ClN4O2S/c23-16-6-7-21-18(12-16)24-22(30-21)27-10-8-26(9-11-27)14-19(28)20-13-17(25-29-20)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyHIEPPGFAVWANGP-UHFFFAOYSA-N
XLogP4.61
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
CID 616020
2-(4-benzylpiperidin-1-yl)-5-chloro-1,3-benzothiazole
CID 171988061
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperazin-2-one
CID 166260361
9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22636367
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
CID 141170358
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 43983016
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
CID 10130602
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
The IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone (CID 2811136) is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone is O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1cc(-c2ccccc2)no1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
The InChIKey is HIEPPGFAVWANGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c23-16-6-7-21-18(12-16)24-22(30-21)27-10-8-26(9-11-27)14-19(28)20-13-17(25-29-20)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone has a molecular weight of 438.94 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 2811136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).