[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C23H27N5O4S — CID 55653019

IUPAC[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)CC1
InChIInChI=1S/C23H27N5O4S/c1-25-9-13-27(14-10-25)33(30,31)28-15-11-26(12-16-28)23(29)19-7-8-21-20(17-19)22(32-24-21)18-5-3-2-4-6-18/h2-8,17H,9-16H2,1H3
InChIKeyZBBBWADFJFIYFX-UHFFFAOYSA-N
MW469.57 g/mol
LogP1.74
Rot. Bonds4

About [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 55653019) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID55653019
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)CC1
InChIInChI=1S/C23H27N5O4S/c1-25-9-13-27(14-10-25)33(30,31)28-15-11-26(12-16-28)23(29)19-7-8-21-20(17-19)22(32-24-21)18-5-3-2-4-6-18/h2-8,17H,9-16H2,1H3
InChIKeyZBBBWADFJFIYFX-UHFFFAOYSA-N
XLogP1.74
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122341313
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 75495914
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 55653019) is [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is ZBBBWADFJFIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-25-9-13-27(14-10-25)33(30,31)28-15-11-26(12-16-28)23(29)19-7-8-21-20(17-19)22(32-24-21)18-5-3-2-4-6-18/h2-8,17H,9-16H2,1H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 469.57 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 55653019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).