2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C22H22N4O3S — CID 123694850

IUPAC2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2cc(C=CC(=O)N3CC4C=C(c5nccs5)CC4C3)cnc2NC1=O
InChIInChI=1S/C22H22N4O3S/c1-22(2)21(28)25-19-17(29-22)7-13(10-24-19)3-4-18(27)26-11-15-8-14(9-16(15)12-26)20-23-5-6-30-20/h3-8,10,15-16H,9,11-12H2,1-2H3,(H,24,25,28)
InChIKeyUYSJQLJCRDAEFN-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.22
Rot. Bonds3

About 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 123694850) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID123694850
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2cc(C=CC(=O)N3CC4C=C(c5nccs5)CC4C3)cnc2NC1=O
InChIInChI=1S/C22H22N4O3S/c1-22(2)21(28)25-19-17(29-22)7-13(10-24-19)3-4-18(27)26-11-15-8-14(9-16(15)12-26)20-23-5-6-30-20/h3-8,10,15-16H,9,11-12H2,1-2H3,(H,24,25,28)
InChIKeyUYSJQLJCRDAEFN-UHFFFAOYSA-N
XLogP3.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 123694850) is 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2cc(C=CC(=O)N3CC4C=C(c5nccs5)CC4C3)cnc2NC1=O.
What is the InChIKey of 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is UYSJQLJCRDAEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22(2)21(28)25-19-17(29-22)7-13(10-24-19)3-4-18(27)26-11-15-8-14(9-16(15)12-26)20-23-5-6-30-20/h3-8,10,15-16H,9,11-12H2,1-2H3,(H,24,25,28).
What are the key properties of 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 422.51 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 123694850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).