(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one

C22H26N3O2S+ — CID 9238943

IUPAC(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
SMILESCC[C@H](Oc1ccccc1)C(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-2-19(27-17-8-4-3-5-9-17)22(26)25-14-12-24(13-15-25)16-21-23-18-10-6-7-11-20(18)28-21/h3-11,19H,2,12-16H2,1H3/p+1/t19-/m0/s1
InChIKeyPNHLZHJMWUOMTR-IBGZPJMESA-O
MW396.54 g/mol
LogP2.38
Rot. Bonds6

About (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one

(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one (PubChem CID 9238943) has the molecular formula C22H26N3O2S+ and a molecular weight of 396.54 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
PubChem CID9238943
Molecular FormulaC22H26N3O2S+
Molecular Weight396.54 g/mol
Exact Mass396.17
IUPAC Name(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
SMILESCC[C@H](Oc1ccccc1)C(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-2-19(27-17-8-4-3-5-9-17)22(26)25-14-12-24(13-15-25)16-21-23-18-10-6-7-11-20(18)28-21/h3-11,19H,2,12-16H2,1H3/p+1/t19-/m0/s1
InChIKeyPNHLZHJMWUOMTR-IBGZPJMESA-O
XLogP2.38
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-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

(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 9237873
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9238370
(5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 9238071
(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9011497
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8797010

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one?
The IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one (CID 9238943) is (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one.
What is the SMILES notation for (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one?
The canonical SMILES for (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one is CC[C@H](Oc1ccccc1)C(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one?
The InChIKey is PNHLZHJMWUOMTR-IBGZPJMESA-O. The full InChI is InChI=1S/C22H25N3O2S/c1-2-19(27-17-8-4-3-5-9-17)22(26)25-14-12-24(13-15-25)16-21-23-18-10-6-7-11-20(18)28-21/h3-11,19H,2,12-16H2,1H3/p+1/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one?
(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one has a molecular weight of 396.54 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one is sourced from PubChem (CID 9238943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).