(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one

C22H25N3OS2 — CID 9429445

IUPAC(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H25N3OS2/c1-16-7-9-18(10-8-16)27-17(2)22(26)25-13-11-24(12-14-25)15-21-23-19-5-3-4-6-20(19)28-21/h3-10,17H,11-15H2,1-2H3/t17-/m1/s1
InChIKeyCEWNKFJNZCUDEQ-QGZVFWFLSA-N
MW411.60 g/mol
LogP4.43
Rot. Bonds5

About (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one

(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 9429445) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID9429445
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H25N3OS2/c1-16-7-9-18(10-8-16)27-17(2)22(26)25-13-11-24(12-14-25)15-21-23-19-5-3-4-6-20(19)28-21/h3-10,17H,11-15H2,1-2H3/t17-/m1/s1
InChIKeyCEWNKFJNZCUDEQ-QGZVFWFLSA-N
XLogP4.43
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78777868
(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 31405037
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9225909
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one (CID 9429445) is (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(S[C@H](C)C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is CEWNKFJNZCUDEQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-16-7-9-18(10-8-16)27-17(2)22(26)25-13-11-24(12-14-25)15-21-23-19-5-3-4-6-20(19)28-21/h3-10,17H,11-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 411.60 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 9429445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).