(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C18H17Cl2N3O2S2 — CID 41116764

IUPAC(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C)c2sc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)nc12
InChIInChI=1S/C18H17Cl2N3O2S2/c1-10-3-4-12(25-2)14-15(10)27-18(21-14)23-7-5-22(6-8-23)17(24)11-9-13(19)26-16(11)20/h3-4,9H,5-8H2,1-2H3
InChIKeyARSHWBNXZCCOKE-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.94
Rot. Bonds3

About (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41116764) has the molecular formula C18H17Cl2N3O2S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41116764
Molecular FormulaC18H17Cl2N3O2S2
Molecular Weight442.39 g/mol
Exact Mass441.01
IUPAC Name(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C)c2sc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)nc12
InChIInChI=1S/C18H17Cl2N3O2S2/c1-10-3-4-12(25-2)14-15(10)27-18(21-14)23-7-5-22(6-8-23)17(24)11-9-13(19)26-16(11)20/h3-4,9H,5-8H2,1-2H3
InChIKeyARSHWBNXZCCOKE-UHFFFAOYSA-N
XLogP4.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
[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-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874776
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41116747
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
(2-chlorophenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539889
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41116764) is (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc(C)c2sc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)nc12.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ARSHWBNXZCCOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2/c1-10-3-4-12(25-2)14-15(10)27-18(21-14)23-7-5-22(6-8-23)17(24)11-9-13(19)26-16(11)20/h3-4,9H,5-8H2,1-2H3.
What are the key properties of (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 442.39 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41116764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).