7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one

C20H26N2O4S — CID 163663953

IUPAC7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
SMILESCC(=O)[C@H]1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C[C@H]1O
InChIInChI=1S/C20H26N2O4S/c1-14(23)15-12-22(13-18(15)25)9-5-3-2-4-7-17(24)16-11-19(26-21-16)20-8-6-10-27-20/h6,8,10-11,15,18,25H,2-5,7,9,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyWASQNYLJUOXPKE-CRAIPNDOSA-N
MW390.51 g/mol
LogP3.42
Rot. Bonds10

About 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one

7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one (PubChem CID 163663953) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one.

Molecular Properties

Compound Name7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
PubChem CID163663953
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
SMILESCC(=O)[C@H]1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C[C@H]1O
InChIInChI=1S/C20H26N2O4S/c1-14(23)15-12-22(13-18(15)25)9-5-3-2-4-7-17(24)16-11-19(26-21-16)20-8-6-10-27-20/h6,8,10-11,15,18,25H,2-5,7,9,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyWASQNYLJUOXPKE-CRAIPNDOSA-N
XLogP3.42
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3R,4R)-3-carbamoyl-4-hydroxypyrrolidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446912
7-(dimethylamino)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
CID 158175693
7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate
CID 163427954
methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
CID 161297693
methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate
CID 135334759
1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one
CID 159791127
tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate
CID 160563650
N-[5-(3-methylpiperidin-1-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 163542403
N-[5-[3-[(4-hydroxyoxolan-3-yl)carbamoyl]azetidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446965
1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]azetidine-3-carboxylic acid;1-[7-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-methylazetidine-3-carboxamide
CID 163512228
N-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334854
N-(5-morpholin-4-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334778

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one?
The IUPAC name of 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one (CID 163663953) is 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one.
What is the SMILES notation for 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one?
The canonical SMILES for 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one is CC(=O)[C@H]1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C[C@H]1O.
What is the InChIKey of 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one?
The InChIKey is WASQNYLJUOXPKE-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14(23)15-12-22(13-18(15)25)9-5-3-2-4-7-17(24)16-11-19(26-21-16)20-8-6-10-27-20/h6,8,10-11,15,18,25H,2-5,7,9,12-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one?
7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one has a molecular weight of 390.51 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one is sourced from PubChem (CID 163663953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).