3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide

C19H21N3O3S — CID 71890280

IUPAC3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)NC2CCOCC2)cs1
InChIInChI=1S/C19H21N3O3S/c1-14(23)22(17-5-3-2-4-6-17)19-21-16(13-26-19)7-8-18(24)20-15-9-11-25-12-10-15/h2-8,13,15H,9-12H2,1H3,(H,20,24)
InChIKeyWMOTVBPMJVBQJR-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide

3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide (PubChem CID 71890280) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
PubChem CID71890280
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)NC2CCOCC2)cs1
InChIInChI=1S/C19H21N3O3S/c1-14(23)22(17-5-3-2-4-6-17)19-21-16(13-26-19)7-8-18(24)20-15-9-11-25-12-10-15/h2-8,13,15H,9-12H2,1H3,(H,20,24)
InChIKeyWMOTVBPMJVBQJR-UHFFFAOYSA-N
XLogP3.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide?
The IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide (CID 71890280) is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide?
The canonical SMILES for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(C=CC(=O)NC2CCOCC2)cs1.
What is the InChIKey of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide?
The InChIKey is WMOTVBPMJVBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14(23)22(17-5-3-2-4-6-17)19-21-16(13-26-19)7-8-18(24)20-15-9-11-25-12-10-15/h2-8,13,15H,9-12H2,1H3,(H,20,24).
What are the key properties of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide?
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide has a molecular weight of 371.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide is sourced from PubChem (CID 71890280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).