(3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone

C16H16N2O2S — CID 138037556

IUPAC(3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone
SMILESCC1CN(C(=O)[C@@H]2C[C@H]2c2ccsc2)c2cccnc2O1
InChIInChI=1S/C16H16N2O2S/c1-10-8-18(14-3-2-5-17-15(14)20-10)16(19)13-7-12(13)11-4-6-21-9-11/h2-6,9-10,12-13H,7-8H2,1H3/t10?,12-,13+/m0/s1
InChIKeyOTQXLAUBQWYHGY-HEVMSJOKSA-N
MW300.38 g/mol
LogP3.06
Rot. Bonds2

About (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone

(3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone (PubChem CID 138037556) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone.

Molecular Properties

Compound Name(3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone
PubChem CID138037556
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone
SMILESCC1CN(C(=O)[C@@H]2C[C@H]2c2ccsc2)c2cccnc2O1
InChIInChI=1S/C16H16N2O2S/c1-10-8-18(14-3-2-5-17-15(14)20-10)16(19)13-7-12(13)11-4-6-21-9-11/h2-6,9-10,12-13H,7-8H2,1H3/t10?,12-,13+/m0/s1
InChIKeyOTQXLAUBQWYHGY-HEVMSJOKSA-N
XLogP3.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone?
The IUPAC name of (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone (CID 138037556) is (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone.
What is the SMILES notation for (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone?
The canonical SMILES for (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone is CC1CN(C(=O)[C@@H]2C[C@H]2c2ccsc2)c2cccnc2O1.
What is the InChIKey of (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone?
The InChIKey is OTQXLAUBQWYHGY-HEVMSJOKSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-8-18(14-3-2-5-17-15(14)20-10)16(19)13-7-12(13)11-4-6-21-9-11/h2-6,9-10,12-13H,7-8H2,1H3/t10?,12-,13+/m0/s1.
What are the key properties of (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone?
(3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone has a molecular weight of 300.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone is sourced from PubChem (CID 138037556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).