3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole

C19H22N6O3S — CID 126893892

IUPAC3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C19H22N6O3S/c26-29(27,14-17-16-4-1-2-5-18(16)28-22-17)25-12-15(13-25)23-8-10-24(11-9-23)19-20-6-3-7-21-19/h1-7,15H,8-14H2
InChIKeyZNIBDAWBDYIAAJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP0.95
Rot. Bonds5

About 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole

3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole (PubChem CID 126893892) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
PubChem CID126893892
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C19H22N6O3S/c26-29(27,14-17-16-4-1-2-5-18(16)28-22-17)25-12-15(13-25)23-8-10-24(11-9-23)19-20-6-3-7-21-19/h1-7,15H,8-14H2
InChIKeyZNIBDAWBDYIAAJ-UHFFFAOYSA-N
XLogP0.95
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90624423
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 129328510
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole (CID 126893892) is 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole is O=S(=O)(Cc1noc2ccccc12)N1CC(N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is ZNIBDAWBDYIAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c26-29(27,14-17-16-4-1-2-5-18(16)28-22-17)25-12-15(13-25)23-8-10-24(11-9-23)19-20-6-3-7-21-19/h1-7,15H,8-14H2.
What are the key properties of 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 414.49 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 126893892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).