6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole

C21H21N3S2 — CID 138374857

IUPAC6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESc1cc(N2CCN(CCc3ccc4ncsc4c3)CC2)c2ccsc2c1
InChIInChI=1S/C21H21N3S2/c1-2-19(17-7-13-25-20(17)3-1)24-11-9-23(10-12-24)8-6-16-4-5-18-21(14-16)26-15-22-18/h1-5,7,13-15H,6,8-12H2
InChIKeyJKFGWCQWZHWMED-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.88
Rot. Bonds4

About 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole

6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 138374857) has the molecular formula C21H21N3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID138374857
Molecular FormulaC21H21N3S2
Molecular Weight379.55 g/mol
Exact Mass379.12
IUPAC Name6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESc1cc(N2CCN(CCc3ccc4ncsc4c3)CC2)c2ccsc2c1
InChIInChI=1S/C21H21N3S2/c1-2-19(17-7-13-25-20(17)3-1)24-11-9-23(10-12-24)8-6-16-4-5-18-21(14-16)26-15-22-18/h1-5,7,13-15H,6,8-12H2
InChIKeyJKFGWCQWZHWMED-UHFFFAOYSA-N
XLogP4.88
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 138374893
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 138374883
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-2-thione
CID 129186535
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione
CID 153375836
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
CID 156734238
1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
CID 57499624
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole (CID 138374857) is 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole is c1cc(N2CCN(CCc3ccc4ncsc4c3)CC2)c2ccsc2c1.
What is the InChIKey of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is JKFGWCQWZHWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S2/c1-2-19(17-7-13-25-20(17)3-1)24-11-9-23(10-12-24)8-6-16-4-5-18-21(14-16)26-15-22-18/h1-5,7,13-15H,6,8-12H2.
What are the key properties of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 379.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 138374857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).