3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C18H23BrN2O3S — CID 5181192

IUPAC3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C(c1ccc(Br)s1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C18H23BrN2O3S/c19-15-5-4-14(25-15)16(22)20-10-6-13(7-11-20)21-12-18(24-17(21)23)8-2-1-3-9-18/h4-5,13H,1-3,6-12H2
InChIKeyBBUWZUVUZHOYNR-UHFFFAOYSA-N
MW427.36 g/mol
LogP4.27
Rot. Bonds2

About 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 5181192) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID5181192
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC Name3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C(c1ccc(Br)s1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C18H23BrN2O3S/c19-15-5-4-14(25-15)16(22)20-10-6-13(7-11-20)21-12-18(24-17(21)23)8-2-1-3-9-18/h4-5,13H,1-3,6-12H2
InChIKeyBBUWZUVUZHOYNR-UHFFFAOYSA-N
XLogP4.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3573996
3-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3834044
methyl 6-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 4586707
3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3534413
[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate
CID 3759463
3-[1-(furan-3-ylmethyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 74225351
(5-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563118
(5-bromothiophen-2-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60776103
3-cyclohexyl-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
CID 165496385
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 106839488
3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3824347
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 119520055

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 5181192) is 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C(c1ccc(Br)s1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1.
What is the InChIKey of 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is BBUWZUVUZHOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c19-15-5-4-14(25-15)16(22)20-10-6-13(7-11-20)21-12-18(24-17(21)23)8-2-1-3-9-18/h4-5,13H,1-3,6-12H2.
What are the key properties of 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 427.36 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 5181192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).