[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C21H20ClN3O4S — CID 18580621

IUPAC[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc12
InChIInChI=1S/C21H20ClN3O4S/c1-27-16-5-3-14(22)19-18(16)23-21(30-19)25-8-6-24(7-9-25)20(26)13-2-4-15-17(12-13)29-11-10-28-15/h2-5,12H,6-11H2,1H3
InChIKeyIPPRUKMQZRXKDB-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.69
Rot. Bonds3

About [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 18580621) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID18580621
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc12
InChIInChI=1S/C21H20ClN3O4S/c1-27-16-5-3-14(22)19-18(16)23-21(30-19)25-8-6-24(7-9-25)20(26)13-2-4-15-17(12-13)29-11-10-28-15/h2-5,12H,6-11H2,1H3
InChIKeyIPPRUKMQZRXKDB-UHFFFAOYSA-N
XLogP3.69
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone 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-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41074391
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 41074414
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 25284725
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)morpholine;hydrochloride
CID 16849828
3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41074352
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 18580621) is [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc12.
What is the InChIKey of [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is IPPRUKMQZRXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-27-16-5-3-14(22)19-18(16)23-21(30-19)25-8-6-24(7-9-25)20(26)13-2-4-15-17(12-13)29-11-10-28-15/h2-5,12H,6-11H2,1H3.
What are the key properties of [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 445.93 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 18580621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).