[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone

C22H22N4O3S — CID 118621640

IUPAC[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)cc3)CC2)COC1
InChIInChI=1S/C22H22N4O3S/c23-22(13-29-14-22)21(28)26-11-9-25(10-12-26)20(27)16-7-5-15(6-8-16)19-24-17-3-1-2-4-18(17)30-19/h1-8H,9-14,23H2
InChIKeyLUJRKLBMBOAHHF-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.98
Rot. Bonds3

About [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone

[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone (PubChem CID 118621640) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone
PubChem CID118621640
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)cc3)CC2)COC1
InChIInChI=1S/C22H22N4O3S/c23-22(13-29-14-22)21(28)26-11-9-25(10-12-26)20(27)16-7-5-15(6-8-16)19-24-17-3-1-2-4-18(17)30-19/h1-8H,9-14,23H2
InChIKeyLUJRKLBMBOAHHF-UHFFFAOYSA-N
XLogP1.98
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592388
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]methanone
CID 118639566
N-[3-[4-[4-(3-aminooxetane-3-carbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanesulfonamide
CID 118633893
[4-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarbonyl]piperazin-1-yl]-phenylmethanone
CID 39948999
5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
CID 56714510
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 4803580
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]methanone
CID 162300450
prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
CID 95909315

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone (CID 118621640) is [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone is NC1(C(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)cc3)CC2)COC1.
What is the InChIKey of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone?
The InChIKey is LUJRKLBMBOAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-22(13-29-14-22)21(28)26-11-9-25(10-12-26)20(27)16-7-5-15(6-8-16)19-24-17-3-1-2-4-18(17)30-19/h1-8H,9-14,23H2.
What are the key properties of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone?
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone has a molecular weight of 422.51 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118621640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).