1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

C25H29N3O5S — CID 55653094

IUPAC1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C25H29N3O5S/c29-24(27-13-3-4-20(18-27)25-26-22-5-1-2-6-23(22)33-25)12-9-19-7-10-21(11-8-19)34(30,31)28-14-16-32-17-15-28/h1-2,5-8,10-11,20H,3-4,9,12-18H2
InChIKeyHUAZCAFTQAPEMT-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.19
Rot. Bonds6

About 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (PubChem CID 55653094) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
PubChem CID55653094
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C25H29N3O5S/c29-24(27-13-3-4-20(18-27)25-26-22-5-1-2-6-23(22)33-25)12-9-19-7-10-21(11-8-19)34(30,31)28-14-16-32-17-15-28/h1-2,5-8,10-11,20H,3-4,9,12-18H2
InChIKeyHUAZCAFTQAPEMT-UHFFFAOYSA-N
XLogP3.19
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55483571
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 46684083
4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
CID 31947211
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 34738091
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316289
1-(4-ethoxypiperidin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 55976461
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 71942088
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 16623351
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55653118
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
CID 20983588

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (CID 55653094) is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The InChIKey is HUAZCAFTQAPEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c29-24(27-13-3-4-20(18-27)25-26-22-5-1-2-6-23(22)33-25)12-9-19-7-10-21(11-8-19)34(30,31)28-14-16-32-17-15-28/h1-2,5-8,10-11,20H,3-4,9,12-18H2.
What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one has a molecular weight of 483.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 55653094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).