5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one

C25H29N3O2S — CID 17455873

IUPAC5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C25H29N3O2S/c29-25(8-4-3-7-24-26-21-5-1-2-6-23(21)31-24)28-14-12-27(13-15-28)18-19-9-10-22-20(17-19)11-16-30-22/h1-2,5-6,9-10,17H,3-4,7-8,11-16,18H2
InChIKeyFWMXMQRJQGOSGN-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.29
Rot. Bonds7

About 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one

5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one (PubChem CID 17455873) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
PubChem CID17455873
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C25H29N3O2S/c29-25(8-4-3-7-24-26-21-5-1-2-6-23(21)31-24)28-14-12-27(13-15-28)18-19-9-10-22-20(17-19)11-16-30-22/h1-2,5-6,9-10,17H,3-4,7-8,11-16,18H2
InChIKeyFWMXMQRJQGOSGN-UHFFFAOYSA-N
XLogP4.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 134045139
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 17395197
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 30637872
2-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46613288
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8968454
1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
CID 20918556
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31725733

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one (CID 17455873) is 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one is O=C(CCCCc1nc2ccccc2s1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is FWMXMQRJQGOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-25(8-4-3-7-24-26-21-5-1-2-6-23(21)31-24)28-14-12-27(13-15-28)18-19-9-10-22-20(17-19)11-16-30-22/h1-2,5-6,9-10,17H,3-4,7-8,11-16,18H2.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one?
5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 435.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 17455873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).