3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

C21H21ClFN3OS — CID 55361542

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H21ClFN3OS/c22-16-4-3-5-17(23)15(16)14-25-10-12-26(13-11-25)21(27)9-8-20-24-18-6-1-2-7-19(18)28-20/h1-7H,8-14H2
InChIKeyUAJLCMQOTYQNTD-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.37
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 55361542) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID55361542
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H21ClFN3OS/c22-16-4-3-5-17(23)15(16)14-25-10-12-26(13-11-25)21(27)9-8-20-24-18-6-1-2-7-19(18)28-20/h1-7H,8-14H2
InChIKeyUAJLCMQOTYQNTD-UHFFFAOYSA-N
XLogP4.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4780297
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1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 55361542) is 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is UAJLCMQOTYQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c22-16-4-3-5-17(23)15(16)14-25-10-12-26(13-11-25)21(27)9-8-20-24-18-6-1-2-7-19(18)28-20/h1-7H,8-14H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 417.94 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55361542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).