4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one

C24H29N3O3S — CID 37351075

IUPAC4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-29-19-10-11-21(30-2)18(16-19)17-26-12-14-27(15-13-26)24(28)9-5-8-23-25-20-6-3-4-7-22(20)31-23/h3-4,6-7,10-11,16H,5,8-9,12-15,17H2,1-2H3
InChIKeyFYRPWQRKSNJPAY-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.98
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 37351075) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID37351075
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-29-19-10-11-21(30-2)18(16-19)17-26-12-14-27(15-13-26)24(28)9-5-8-23-25-20-6-3-4-7-22(20)31-23/h3-4,6-7,10-11,16H,5,8-9,12-15,17H2,1-2H3
InChIKeyFYRPWQRKSNJPAY-UHFFFAOYSA-N
XLogP3.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498
4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide
CID 33078927
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55686824
5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 29363641
3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 37350811
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 31793034
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 37350399
1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
CID 20918556
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 55621527
5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 134045139

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one (CID 37351075) is 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one is COc1ccc(OC)c(CN2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is FYRPWQRKSNJPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-29-19-10-11-21(30-2)18(16-19)17-26-12-14-27(15-13-26)24(28)9-5-8-23-25-20-6-3-4-7-22(20)31-23/h3-4,6-7,10-11,16H,5,8-9,12-15,17H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 439.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 37351075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).