3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C20H21N3O4S — CID 9022789

IUPAC3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=C(CCCn1c(=O)oc2ccccc21)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S/c24-18(8-3-9-23-15-5-1-2-6-16(15)27-20(23)26)21-10-12-22(13-11-21)19(25)17-7-4-14-28-17/h1-2,4-7,14H,3,8-13H2
InChIKeyYOLLUEPZKAORAU-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.42
Rot. Bonds5

About 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 9022789) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID9022789
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=C(CCCn1c(=O)oc2ccccc21)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S/c24-18(8-3-9-23-15-5-1-2-6-16(15)27-20(23)26)21-10-12-22(13-11-21)19(25)17-7-4-14-28-17/h1-2,4-7,14H,3,8-13H2
InChIKeyYOLLUEPZKAORAU-UHFFFAOYSA-N
XLogP2.42
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

N'-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]thiophene-2-carbohydrazide
CID 4789093
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 30035276
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
3-[2-oxo-2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 71786887
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 25473352
3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 120608216
3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55977386

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 9022789) is 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is O=C(CCCn1c(=O)oc2ccccc21)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is YOLLUEPZKAORAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-18(8-3-9-23-15-5-1-2-6-16(15)27-20(23)26)21-10-12-22(13-11-21)19(25)17-7-4-14-28-17/h1-2,4-7,14H,3,8-13H2.
What are the key properties of 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 399.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 9022789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).