4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one

C22H25N3OS — CID 42896901

IUPAC4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCc2nc3ccccc3s2)C(c2ccccc2)C1
InChIInChI=1S/C22H25N3OS/c1-24-14-15-25(19(16-24)17-8-3-2-4-9-17)22(26)13-7-12-21-23-18-10-5-6-11-20(18)27-21/h2-6,8-11,19H,7,12-16H2,1H3
InChIKeyIJFHFAHTVLTIJJ-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.13
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one

4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one (PubChem CID 42896901) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
PubChem CID42896901
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCc2nc3ccccc3s2)C(c2ccccc2)C1
InChIInChI=1S/C22H25N3OS/c1-24-14-15-25(19(16-24)17-8-3-2-4-9-17)22(26)13-7-12-21-23-18-10-5-6-11-20(18)27-21/h2-6,8-11,19H,7,12-16H2,1H3
InChIKeyIJFHFAHTVLTIJJ-UHFFFAOYSA-N
XLogP4.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
2-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 137303622
1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one
CID 96537684
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride
CID 120731329
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one (CID 42896901) is 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one is CN1CCN(C(=O)CCCc2nc3ccccc3s2)C(c2ccccc2)C1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is IJFHFAHTVLTIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-24-14-15-25(19(16-24)17-8-3-2-4-9-17)22(26)13-7-12-21-23-18-10-5-6-11-20(18)27-21/h2-6,8-11,19H,7,12-16H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 379.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 42896901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).