[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate

C18H15N3O3S — CID 108749134

IUPAC[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NCc2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C18H15N3O3S/c1-12(22)24-16-4-2-13(3-5-16)17(23)20-10-15-11-25-18(21-15)14-6-8-19-9-7-14/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyCFEKDUKACZDIJY-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.06
Rot. Bonds5

About [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate

[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate (PubChem CID 108749134) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate
PubChem CID108749134
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NCc2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C18H15N3O3S/c1-12(22)24-16-4-2-13(3-5-16)17(23)20-10-15-11-25-18(21-15)14-6-8-19-9-7-14/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyCFEKDUKACZDIJY-UHFFFAOYSA-N
XLogP3.06
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 108749141
4-(4-methoxyphenyl)-4-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108749253
2,2-dimethyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 108749201
4-butoxy-3-ethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108771163
3-(2-methylpropoxy)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749130
2-(3,4-dimethylphenoxy)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108771132
3,4,5-trimethoxy-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 23613096
2-naphthalen-1-yl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749285
2-(4-methoxyphenyl)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 17164148
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 17164666
(E)-3-(4-methoxyphenyl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]but-2-enamide
CID 110305222
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746

Frequently Asked Questions

What is the IUPAC name of [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate?
The IUPAC name of [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate (CID 108749134) is [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)NCc2csc(-c3ccncc3)n2)cc1.
What is the InChIKey of [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate?
The InChIKey is CFEKDUKACZDIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-12(22)24-16-4-2-13(3-5-16)17(23)20-10-15-11-25-18(21-15)14-6-8-19-9-7-14/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate?
[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate has a molecular weight of 353.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108749134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).