2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

C19H21N5O2S — CID 55721707

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCCNc1ncccn1
InChIInChI=1S/C19H21N5O2S/c1-13-16(14(2)26-24-13)12-27-17-7-4-3-6-15(17)18(25)20-10-11-23-19-21-8-5-9-22-19/h3-9H,10-12H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyCPVIPGAYYGCYPU-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.22
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (PubChem CID 55721707) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
PubChem CID55721707
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCCNc1ncccn1
InChIInChI=1S/C19H21N5O2S/c1-13-16(14(2)26-24-13)12-27-17-7-4-3-6-15(17)18(25)20-10-11-23-19-21-8-5-9-22-19/h3-9H,10-12H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyCPVIPGAYYGCYPU-UHFFFAOYSA-N
XLogP3.22
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (CID 55721707) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)NCCNc1ncccn1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
The InChIKey is CPVIPGAYYGCYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-16(14(2)26-24-13)12-27-17-7-4-3-6-15(17)18(25)20-10-11-23-19-21-8-5-9-22-19/h3-9H,10-12H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide has a molecular weight of 383.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 55721707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).