1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

C28H30N4O3S — CID 134253827

IUPAC1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(n2)OCCN3c2cc(C3CC3)cc(C3CC3)c2)nc1
InChIInChI=1S/C28H30N4O3S/c1-2-36(34)24-8-7-22(29-17-24)16-30-27(33)25-9-10-26-28(31-25)35-12-11-32(26)23-14-20(18-3-4-18)13-21(15-23)19-5-6-19/h7-10,13-15,17-19H,2-6,11-12,16H2,1H3,(H,30,33)
InChIKeyXFMCZQZNKOPJBU-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.82
Rot. Bonds8

About 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (PubChem CID 134253827) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
PubChem CID134253827
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(n2)OCCN3c2cc(C3CC3)cc(C3CC3)c2)nc1
InChIInChI=1S/C28H30N4O3S/c1-2-36(34)24-8-7-22(29-17-24)16-30-27(33)25-9-10-26-28(31-25)35-12-11-32(26)23-14-20(18-3-4-18)13-21(15-23)19-5-6-19/h7-10,13-15,17-19H,2-6,11-12,16H2,1H3,(H,30,33)
InChIKeyXFMCZQZNKOPJBU-UHFFFAOYSA-N
XLogP4.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
The IUPAC name of 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (CID 134253827) is 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is CCS(=O)c1ccc(CNC(=O)c2ccc3c(n2)OCCN3c2cc(C3CC3)cc(C3CC3)c2)nc1.
What is the InChIKey of 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
The InChIKey is XFMCZQZNKOPJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-2-36(34)24-8-7-22(29-17-24)16-30-27(33)25-9-10-26-28(31-25)35-12-11-32(26)23-14-20(18-3-4-18)13-21(15-23)19-5-6-19/h7-10,13-15,17-19H,2-6,11-12,16H2,1H3,(H,30,33).
What are the key properties of 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 134253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).