(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C18H15N3O4S — CID 55971811

IUPAC(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)Oc2cccc(C(N)=O)c2)no1
InChIInChI=1S/C18H15N3O4S/c1-11-8-13(21-25-11)10-26-17-15(6-3-7-20-17)18(23)24-14-5-2-4-12(9-14)16(19)22/h2-9H,10H2,1H3,(H2,19,22)
InChIKeyDZMKYBFWLDHWMU-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.99
Rot. Bonds6

About (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 55971811) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID55971811
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)Oc2cccc(C(N)=O)c2)no1
InChIInChI=1S/C18H15N3O4S/c1-11-8-13(21-25-11)10-26-17-15(6-3-7-20-17)18(23)24-14-5-2-4-12(9-14)16(19)22/h2-9H,10H2,1H3,(H2,19,22)
InChIKeyDZMKYBFWLDHWMU-UHFFFAOYSA-N
XLogP2.99
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836264
ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 34068599
(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836167
(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836176
(6-methoxynaphthalen-2-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55554775
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836462
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836259
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 27748698
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 47044077
2-(2-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 47009465
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836438
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836516

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 55971811) is (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)Oc2cccc(C(N)=O)c2)no1.
What is the InChIKey of (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is DZMKYBFWLDHWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-11-8-13(21-25-11)10-26-17-15(6-3-7-20-17)18(23)24-14-5-2-4-12(9-14)16(19)22/h2-9H,10H2,1H3,(H2,19,22).
What are the key properties of (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 55971811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).