[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone

C21H22FN3O2S — CID 7539613

IUPAC[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1
InChIInChI=1S/C21H22FN3O2S/c1-14(2)27-16-8-6-15(7-9-16)20(26)24-10-12-25(13-11-24)21-23-19-17(22)4-3-5-18(19)28-21/h3-9,14H,10-13H2,1-2H3
InChIKeySRFWMICWKWOEDO-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.18
Rot. Bonds4

About [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone

[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 7539613) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID7539613
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1
InChIInChI=1S/C21H22FN3O2S/c1-14(2)27-16-8-6-15(7-9-16)20(26)24-10-12-25(13-11-24)21-23-19-17(22)4-3-5-18(19)28-21/h3-9,14H,10-13H2,1-2H3
InChIKeySRFWMICWKWOEDO-UHFFFAOYSA-N
XLogP4.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539577
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539301
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
(2-chlorophenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539567
N-cyclohexyl-4-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981887
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone (CID 7539613) is [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1.
What is the InChIKey of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is SRFWMICWKWOEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14(2)27-16-8-6-15(7-9-16)20(26)24-10-12-25(13-11-24)21-23-19-17(22)4-3-5-18(19)28-21/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 399.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 7539613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).