[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone

C25H25N3O3S — CID 46699044

IUPAC[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
SMILESCC(c1nc2ccccc2s1)N1CCN(C(=O)c2occc2COc2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c1-18(24-26-21-9-5-6-10-22(21)32-24)27-12-14-28(15-13-27)25(29)23-19(11-16-30-23)17-31-20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyBGZHJVJJXWSJRZ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.99
Rot. Bonds6

About [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone

[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone (PubChem CID 46699044) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
PubChem CID46699044
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
SMILESCC(c1nc2ccccc2s1)N1CCN(C(=O)c2occc2COc2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c1-18(24-26-21-9-5-6-10-22(21)32-24)27-12-14-28(15-13-27)25(29)23-19(11-16-30-23)17-31-20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyBGZHJVJJXWSJRZ-UHFFFAOYSA-N
XLogP4.99
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 56779877
(4-methylsulfonylpiperazin-1-yl)-[3-(phenoxymethyl)furan-2-yl]methanone
CID 51305572
(4-hydroxypiperidin-1-yl)-[3-(phenoxymethyl)furan-2-yl]methanone
CID 110883944
benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 39969779
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 42887209
[3-(phenoxymethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 30832889
[4-(3-methylphenyl)piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 41430741
1-[3-(phenoxymethyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 29439907
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
The IUPAC name of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone (CID 46699044) is [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
The canonical SMILES for [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone is CC(c1nc2ccccc2s1)N1CCN(C(=O)c2occc2COc2ccccc2)CC1.
What is the InChIKey of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
The InChIKey is BGZHJVJJXWSJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-18(24-26-21-9-5-6-10-22(21)32-24)27-12-14-28(15-13-27)25(29)23-19(11-16-30-23)17-31-20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3.
What are the key properties of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone has a molecular weight of 447.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 46699044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).