1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C21H24Cl2N6O3 — CID 135341146

IUPAC1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3Nc3ncco3)CC2)C1
InChIInChI=1S/C21H24Cl2N6O3/c1-2-19(30)29-12-14(13-29)27-4-6-28(7-5-27)20(31)11-25-17-9-15(22)16(23)10-18(17)26-21-24-3-8-32-21/h2-3,8-10,14,25H,1,4-7,11-13H2,(H,24,26)
InChIKeyXMIPQLCHDKKEQY-UHFFFAOYSA-N
MW479.37 g/mol
LogP2.68
Rot. Bonds7

About 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135341146) has the molecular formula C21H24Cl2N6O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135341146
Molecular FormulaC21H24Cl2N6O3
Molecular Weight479.37 g/mol
Exact Mass478.13
IUPAC Name1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3Nc3ncco3)CC2)C1
InChIInChI=1S/C21H24Cl2N6O3/c1-2-19(30)29-12-14(13-29)27-4-6-28(7-5-27)20(31)11-25-17-9-15(22)16(23)10-18(17)26-21-24-3-8-32-21/h2-3,8-10,14,25H,1,4-7,11-13H2,(H,24,26)
InChIKeyXMIPQLCHDKKEQY-UHFFFAOYSA-N
XLogP2.68
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 135341146) is 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3Nc3ncco3)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is XMIPQLCHDKKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O3/c1-2-19(30)29-12-14(13-29)27-4-6-28(7-5-27)20(31)11-25-17-9-15(22)16(23)10-18(17)26-21-24-3-8-32-21/h2-3,8-10,14,25H,1,4-7,11-13H2,(H,24,26).
What are the key properties of 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 479.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[4,5-dichloro-2-(1,3-oxazol-2-ylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135341146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).