[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C23H25N3O4S — CID 118013367

IUPAC[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3o2)CC1c1ccccc1
InChIInChI=1S/C23H25N3O4S/c27-22(18-10-14-31(28,29)15-11-18)26-13-12-25(16-20(26)17-6-2-1-3-7-17)23-24-19-8-4-5-9-21(19)30-23/h1-9,18,20H,10-16H2
InChIKeyFYWZEHGSVYGPPB-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.04
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013367) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013367
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3o2)CC1c1ccccc1
InChIInChI=1S/C23H25N3O4S/c27-22(18-10-14-31(28,29)15-11-18)26-13-12-25(16-20(26)17-6-2-1-3-7-17)23-24-19-8-4-5-9-21(19)30-23/h1-9,18,20H,10-16H2
InChIKeyFYWZEHGSVYGPPB-UHFFFAOYSA-N
XLogP3.04
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone with MolForge

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Related Compounds

(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone
CID 118013397
[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 138726624
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013358
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide
CID 162631918
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
CID 118013362
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(3-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone
CID 122703623
2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-benzoxazole
CID 141201489
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013367) is [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3o2)CC1c1ccccc1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is FYWZEHGSVYGPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-22(18-10-14-31(28,29)15-11-18)26-13-12-25(16-20(26)17-6-2-1-3-7-17)23-24-19-8-4-5-9-21(19)30-23/h1-9,18,20H,10-16H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 439.54 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).