6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C15H16N4O3S — CID 167885761

IUPAC6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)c3ccc(-c4ccn[nH]4)s3)CC2N1
InChIInChI=1S/C15H16N4O3S/c20-14-8-22-11-4-6-19(7-10(11)17-14)15(21)13-2-1-12(23-13)9-3-5-16-18-9/h1-3,5,10-11H,4,6-8H2,(H,16,18)(H,17,20)
InChIKeyVFOSUJUYYKUFJT-UHFFFAOYSA-N
MW332.39 g/mol
LogP0.87
Rot. Bonds2

About 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 167885761) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID167885761
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)c3ccc(-c4ccn[nH]4)s3)CC2N1
InChIInChI=1S/C15H16N4O3S/c20-14-8-22-11-4-6-19(7-10(11)17-14)15(21)13-2-1-12(23-13)9-3-5-16-18-9/h1-3,5,10-11H,4,6-8H2,(H,16,18)(H,17,20)
InChIKeyVFOSUJUYYKUFJT-UHFFFAOYSA-N
XLogP0.87
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135630
(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147246
(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 122131044
(4aS,8aR)-6-[4-(methoxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135744
(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147216
(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 124890683
(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 166294355
(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 163308036
(4aS,8aS)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147167
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(1H-pyrazol-5-yl)thiophen-2-yl]methanone
CID 136536307
N-cyclopropyl-5-(1H-pyrazol-5-yl)thiophene-2-carboxamide
CID 39754078
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 167885761) is 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)c3ccc(-c4ccn[nH]4)s3)CC2N1.
What is the InChIKey of 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VFOSUJUYYKUFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-14-8-22-11-4-6-19(7-10(11)17-14)15(21)13-2-1-12(23-13)9-3-5-16-18-9/h1-3,5,10-11H,4,6-8H2,(H,16,18)(H,17,20).
What are the key properties of 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 332.39 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 167885761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).