[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone

C20H20IN3O3S — CID 41116919

IUPAC[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
SMILESCOc1ccc2sc(N3CCN(C(=O)c4ccccc4I)CC3)nc2c1OC
InChIInChI=1S/C20H20IN3O3S/c1-26-15-7-8-16-17(18(15)27-2)22-20(28-16)24-11-9-23(10-12-24)19(25)13-5-3-4-6-14(13)21/h3-8H,9-12H2,1-2H3
InChIKeyUKJJSJJVXHPIDY-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.88
Rot. Bonds4

About [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone

[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone (PubChem CID 41116919) has the molecular formula C20H20IN3O3S and a molecular weight of 509.37 g/mol. Its IUPAC name is [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
PubChem CID41116919
Molecular FormulaC20H20IN3O3S
Molecular Weight509.37 g/mol
Exact Mass509.03
IUPAC Name[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
SMILESCOc1ccc2sc(N3CCN(C(=O)c4ccccc4I)CC3)nc2c1OC
InChIInChI=1S/C20H20IN3O3S/c1-26-15-7-8-16-17(18(15)27-2)22-20(28-16)24-11-9-23(10-12-24)19(25)13-5-3-4-6-14(13)21/h3-8H,9-12H2,1-2H3
InChIKeyUKJJSJJVXHPIDY-UHFFFAOYSA-N
XLogP3.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116878
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43982064
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540427
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079
(2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539012
(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41028536

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The IUPAC name of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone (CID 41116919) is [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone is COc1ccc2sc(N3CCN(C(=O)c4ccccc4I)CC3)nc2c1OC.
What is the InChIKey of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The InChIKey is UKJJSJJVXHPIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O3S/c1-26-15-7-8-16-17(18(15)27-2)22-20(28-16)24-11-9-23(10-12-24)19(25)13-5-3-4-6-14(13)21/h3-8H,9-12H2,1-2H3.
What are the key properties of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone has a molecular weight of 509.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone is sourced from PubChem (CID 41116919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).