1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone

C18H17N3O3S — CID 110802576

IUPAC1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C18H17N3O3S/c22-17(11-14-2-1-9-25-14)20-5-7-21(8-6-20)18(23)13-3-4-15-16(10-13)24-12-19-15/h1-4,9-10,12H,5-8,11H2
InChIKeyIAAZOUXEZWGSOJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.42
Rot. Bonds3

About 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110802576) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID110802576
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C18H17N3O3S/c22-17(11-14-2-1-9-25-14)20-5-7-21(8-6-20)18(23)13-3-4-15-16(10-13)24-12-19-15/h1-4,9-10,12H,5-8,11H2
InChIKeyIAAZOUXEZWGSOJ-UHFFFAOYSA-N
XLogP2.42
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802742
1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108543938
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-cyclobutylmethanone
CID 110803826
N-[4-[4-(2-thiophen-2-ylacetyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110802540
1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802567
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019
1-(1,3-benzoxazole-6-carbonyl)piperidine-4-carboxamide
CID 110765057
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802161
4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813680

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone (CID 110802576) is 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(C(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is IAAZOUXEZWGSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-17(11-14-2-1-9-25-14)20-5-7-21(8-6-20)18(23)13-3-4-15-16(10-13)24-12-19-15/h1-4,9-10,12H,5-8,11H2.
What are the key properties of 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 355.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110802576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).