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

C21H19N3O2S — CID 72849189

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)ccc2o1
InChIInChI=1S/C21H19N3O2S/c1-14-12-16-13-15(6-7-18(16)26-14)20(25)23-8-10-24(11-9-23)21-22-17-4-2-3-5-19(17)27-21/h2-7,12-13H,8-11H2,1H3
InChIKeyXLLHPSMCNRVKHV-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.31
Rot. Bonds2

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

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (PubChem CID 72849189) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
PubChem CID72849189
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)ccc2o1
InChIInChI=1S/C21H19N3O2S/c1-14-12-16-13-15(6-7-18(16)26-14)20(25)23-8-10-24(11-9-23)21-22-17-4-2-3-5-19(17)27-21/h2-7,12-13H,8-11H2,1H3
InChIKeyXLLHPSMCNRVKHV-UHFFFAOYSA-N
XLogP4.31
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
CID 70707884
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 138386120
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7615283
N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 44898453
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 16874755
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (CID 72849189) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is Cc1cc2cc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)ccc2o1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The InChIKey is XLLHPSMCNRVKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-12-16-13-15(6-7-18(16)26-14)20(25)23-8-10-24(11-9-23)21-22-17-4-2-3-5-19(17)27-21/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone has a molecular weight of 377.47 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 72849189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).