N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide

C13H13ClN2O2S — CID 166431556

IUPACN-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCc1ncco1)Cc1ccsc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-2-12(17)16(6-3-11-15-5-7-18-11)9-10-4-8-19-13(10)14/h2,4-5,7-8H,1,3,6,9H2
InChIKeyMJJAYSLNRMVEAZ-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.15
Rot. Bonds6

About N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide

N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide (PubChem CID 166431556) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide
PubChem CID166431556
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC NameN-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCc1ncco1)Cc1ccsc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-2-12(17)16(6-3-11-15-5-7-18-11)9-10-4-8-19-13(10)14/h2,4-5,7-8H,1,3,6,9H2
InChIKeyMJJAYSLNRMVEAZ-UHFFFAOYSA-N
XLogP3.15
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide (CID 166431556) is N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide is C=CC(=O)N(CCc1ncco1)Cc1ccsc1Cl.
What is the InChIKey of N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is MJJAYSLNRMVEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-12(17)16(6-3-11-15-5-7-18-11)9-10-4-8-19-13(10)14/h2,4-5,7-8H,1,3,6,9H2.
What are the key properties of N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide?
N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 296.78 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 166431556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).