(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C18H17Cl2N3OS2 — CID 41115059

IUPAC(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCc1ccc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2c1
InChIInChI=1S/C18H17Cl2N3OS2/c1-2-11-3-4-13-14(9-11)25-18(21-13)23-7-5-22(6-8-23)17(24)12-10-15(19)26-16(12)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyTWBUSZHIBBEQFG-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.19
Rot. Bonds3

About (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41115059) has the molecular formula C18H17Cl2N3OS2 and a molecular weight of 426.39 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41115059
Molecular FormulaC18H17Cl2N3OS2
Molecular Weight426.39 g/mol
Exact Mass425.02
IUPAC Name(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCc1ccc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2c1
InChIInChI=1S/C18H17Cl2N3OS2/c1-2-11-3-4-13-14(9-11)25-18(21-13)23-7-5-22(6-8-23)17(24)12-10-15(19)26-16(12)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyTWBUSZHIBBEQFG-UHFFFAOYSA-N
XLogP5.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7538941
(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874776
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 121083127
2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 108809616
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
CID 108811548

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41115059) is (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCc1ccc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2c1.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is TWBUSZHIBBEQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS2/c1-2-11-3-4-13-14(9-11)25-18(21-13)23-7-5-22(6-8-23)17(24)12-10-15(19)26-16(12)20/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 426.39 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41115059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).