2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

C19H28N2O3S — CID 97380647

IUPAC2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)s1
InChIInChI=1S/C19H28N2O3S/c1-14-4-5-15(25-14)12-21-10-11-23-19-16(21)6-7-17(19)24-13-18(22)20-8-2-3-9-20/h4-5,16-17,19H,2-3,6-13H2,1H3/t16-,17+,19+/m0/s1
InChIKeyLFTOVKFTIKKNEJ-YQVWRLOYSA-N
MW364.51 g/mol
LogP2.43
Rot. Bonds5

About 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97380647) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID97380647
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)s1
InChIInChI=1S/C19H28N2O3S/c1-14-4-5-15(25-14)12-21-10-11-23-19-16(21)6-7-17(19)24-13-18(22)20-8-2-3-9-20/h4-5,16-17,19H,2-3,6-13H2,1H3/t16-,17+,19+/m0/s1
InChIKeyLFTOVKFTIKKNEJ-YQVWRLOYSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 97380647) is 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is Cc1ccc(CN2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)s1.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is LFTOVKFTIKKNEJ-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-14-4-5-15(25-14)12-21-10-11-23-19-16(21)6-7-17(19)24-13-18(22)20-8-2-3-9-20/h4-5,16-17,19H,2-3,6-13H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 364.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97380647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).