1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione

C22H21N3O4S — CID 11597005

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(CCN1C(=O)C(=O)C2=NC3=C(S2)C=C(C=C3)OC)C(=O)C4=CC=CC=C4
InChIInChI=1S/C22H21N3O4S/c1-14-13-24(21(27)15-6-4-3-5-7-15)10-11-25(14)22(28)19(26)20-23-17-9-8-16(29-2)12-18(17)30-20/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyJYSNFIHHPUIVPU-CQSZACIVSA-N
MW423.50 g/mol
LogP3.40
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione (PubChem CID 11597005) has the molecular formula C22H21N3O4S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione
PubChem CID11597005
Molecular FormulaC22H21N3O4S
Molecular Weight423.50 g/mol
Exact Mass423.13
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(CCN1C(=O)C(=O)C2=NC3=C(S2)C=C(C=C3)OC)C(=O)C4=CC=CC=C4
InChIInChI=1S/C22H21N3O4S/c1-14-13-24(21(27)15-6-4-3-5-7-15)10-11-25(14)22(28)19(26)20-23-17-9-8-16(29-2)12-18(17)30-20/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyJYSNFIHHPUIVPU-CQSZACIVSA-N
XLogP3.40
TPSA108.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity669

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646608
2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
acs.jmedchem.1c00409_ST.183
CID 71739726
acs.jmedchem.1c00409_ST.220
CID 71739853
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11215345
N-(6-methoxybenzo[d]thiazol-2-yl)-4-(piperidine-1-carbonyl)benzamide
CID 117941178
[2-Benzothiazolyl][1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl)methanone
CID 9842862
acs.jmedchem.1c00409_ST.336
CID 71739981
N-[4-(1,3-benzothiazol-2-yl)benzyl]-2-methoxybenzamide
CID 979773
N-[4-(1,3-benzothiazol-2-yl)benzyl]-3-methoxybenzamide
CID 979776
N-[4-(1,3-benzothiazol-2-yl)benzyl]-4-methoxybenzamide
CID 979778
6-Ethoxy-2-[(3-methylpiperidin-1-yl)carbonyl]-1,3-benzothiazole
CID 4558532

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione (CID 11597005) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione is C[C@@H]1CN(CCN1C(=O)C(=O)C2=NC3=C(S2)C=C(C=C3)OC)C(=O)C4=CC=CC=C4.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione?
The InChIKey is JYSNFIHHPUIVPU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-13-24(21(27)15-6-4-3-5-7-15)10-11-25(14)22(28)19(26)20-23-17-9-8-16(29-2)12-18(17)30-20/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione has a molecular weight of 423.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 11597005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).