N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide

C22H21ClN2O3S — CID 123981485

IUPACN-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1ccc2ccc(OC(SC)C(=O)NC(C)(C)c3noc(C)c3Cl)cc2c1
InChIInChI=1S/C22H21ClN2O3S/c1-6-14-7-8-15-9-10-17(12-16(15)11-14)27-21(29-5)20(26)24-22(3,4)19-18(23)13(2)28-25-19/h1,7-12,21H,2-5H3,(H,24,26)
InChIKeyAQNDXJAUXHQAEN-UHFFFAOYSA-N
MW428.94 g/mol
LogP4.89
Rot. Bonds6

About N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide

N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide (PubChem CID 123981485) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide
PubChem CID123981485
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC NameN-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1ccc2ccc(OC(SC)C(=O)NC(C)(C)c3noc(C)c3Cl)cc2c1
InChIInChI=1S/C22H21ClN2O3S/c1-6-14-7-8-15-9-10-17(12-16(15)11-14)27-21(29-5)20(26)24-22(3,4)19-18(23)13(2)28-25-19/h1,7-12,21H,2-5H3,(H,24,26)
InChIKeyAQNDXJAUXHQAEN-UHFFFAOYSA-N
XLogP4.89
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide (CID 123981485) is N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide is C#Cc1ccc2ccc(OC(SC)C(=O)NC(C)(C)c3noc(C)c3Cl)cc2c1.
What is the InChIKey of N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is AQNDXJAUXHQAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-6-14-7-8-15-9-10-17(12-16(15)11-14)27-21(29-5)20(26)24-22(3,4)19-18(23)13(2)28-25-19/h1,7-12,21H,2-5H3,(H,24,26).
What are the key properties of N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide?
N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 428.94 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-5-methyl-1,2-oxazol-3-yl)propan-2-yl]-2-(7-ethynylnaphthalen-2-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 123981485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).