[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

C13H19N3O3S — CID 155502101

IUPAC[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)cs1
InChIInChI=1S/C13H19N3O3S/c1-14-13-15-9(7-20-13)12(18)16-2-3-19-11-5-8(6-17)4-10(11)16/h7-8,10-11,17H,2-6H2,1H3,(H,14,15)/t8-,10+,11?/m1/s1
InChIKeyUZNOOKFJUHQYHP-CROYVZGASA-N
MW297.38 g/mol
LogP0.80
Rot. Bonds3

About [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (PubChem CID 155502101) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
PubChem CID155502101
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)cs1
InChIInChI=1S/C13H19N3O3S/c1-14-13-15-9(7-20-13)12(18)16-2-3-19-11-5-8(6-17)4-10(11)16/h7-8,10-11,17H,2-6H2,1H3,(H,14,15)/t8-,10+,11?/m1/s1
InChIKeyUZNOOKFJUHQYHP-CROYVZGASA-N
XLogP0.80
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
CID 172897037
[(4aS,7aS)-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 133141572
5-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 172897134
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 154563739
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
CID 172896544
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 172897306
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374
[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 156603607
[(4aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896298
formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
CID 154923169
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 154569432

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (CID 155502101) is [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is CNc1nc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)cs1.
What is the InChIKey of [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The InChIKey is UZNOOKFJUHQYHP-CROYVZGASA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-14-13-15-9(7-20-13)12(18)16-2-3-19-11-5-8(6-17)4-10(11)16/h7-8,10-11,17H,2-6H2,1H3,(H,14,15)/t8-,10+,11?/m1/s1.
What are the key properties of [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone has a molecular weight of 297.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 155502101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).