N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide

C18H21ClN2O4S — CID 21057630

IUPACN-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide
SMILESCCC(=O)NCCOc1c(SC)ccc(C(=O)c2cnoc2CC)c1Cl
InChIInChI=1S/C18H21ClN2O4S/c1-4-13-12(10-21-25-13)17(23)11-6-7-14(26-3)18(16(11)19)24-9-8-20-15(22)5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,22)
InChIKeyBKHVQRBVYUKHIT-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.75
Rot. Bonds9

About N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide

N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide (PubChem CID 21057630) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide
PubChem CID21057630
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC NameN-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide
SMILESCCC(=O)NCCOc1c(SC)ccc(C(=O)c2cnoc2CC)c1Cl
InChIInChI=1S/C18H21ClN2O4S/c1-4-13-12(10-21-25-13)17(23)11-6-7-14(26-3)18(16(11)19)24-9-8-20-15(22)5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,22)
InChIKeyBKHVQRBVYUKHIT-UHFFFAOYSA-N
XLogP3.75
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide?
The IUPAC name of N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide (CID 21057630) is N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide.
What is the SMILES notation for N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide?
The canonical SMILES for N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide is CCC(=O)NCCOc1c(SC)ccc(C(=O)c2cnoc2CC)c1Cl.
What is the InChIKey of N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide?
The InChIKey is BKHVQRBVYUKHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-4-13-12(10-21-25-13)17(23)11-6-7-14(26-3)18(16(11)19)24-9-8-20-15(22)5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,22).
What are the key properties of N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide?
N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide has a molecular weight of 396.90 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide is sourced from PubChem (CID 21057630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).