(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C22H20ClN3OS2 — CID 41116480

IUPAC(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)nc2c1
InChIInChI=1S/C22H20ClN3OS2/c1-13-11-14(2)19-16(12-13)24-22(29-19)26-9-7-25(8-10-26)21(27)20-18(23)15-5-3-4-6-17(15)28-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeySYLQSNLTLDINDL-UHFFFAOYSA-N
MW442.01 g/mol
LogP5.74
Rot. Bonds2

About (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41116480) has the molecular formula C22H20ClN3OS2 and a molecular weight of 442.01 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41116480
Molecular FormulaC22H20ClN3OS2
Molecular Weight442.01 g/mol
Exact Mass441.07
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)nc2c1
InChIInChI=1S/C22H20ClN3OS2/c1-13-11-14(2)19-16(12-13)24-22(29-19)26-9-7-25(8-10-26)21(27)20-18(23)15-5-3-4-6-17(15)28-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeySYLQSNLTLDINDL-UHFFFAOYSA-N
XLogP5.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539764
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941446
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
CID 7578972
1-[3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116489
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 43982621
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597081
(3-chloro-6-methyl-1-benzothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17250311
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41116486

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41116480) is (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1cc(C)c2sc(N3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)nc2c1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is SYLQSNLTLDINDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS2/c1-13-11-14(2)19-16(12-13)24-22(29-19)26-9-7-25(8-10-26)21(27)20-18(23)15-5-3-4-6-17(15)28-20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 442.01 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41116480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).