3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide

C24H26N4O2S — CID 72690833

IUPAC3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(N2CCOCC2)cc1)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C24H26N4O2S/c29-23(8-5-19-3-6-21(7-4-19)28-14-16-30-17-15-28)26-11-1-2-24-27-22(18-31-24)20-9-12-25-13-10-20/h3-10,12-13,18H,1-2,11,14-17H2,(H,26,29)
InChIKeyRGEZQZMBWVSEPK-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.80
Rot. Bonds8

About 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide

3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide (PubChem CID 72690833) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide
PubChem CID72690833
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(N2CCOCC2)cc1)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C24H26N4O2S/c29-23(8-5-19-3-6-21(7-4-19)28-14-16-30-17-15-28)26-11-1-2-24-27-22(18-31-24)20-9-12-25-13-10-20/h3-10,12-13,18H,1-2,11,14-17H2,(H,26,29)
InChIKeyRGEZQZMBWVSEPK-UHFFFAOYSA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide (CID 72690833) is 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide is O=C(C=Cc1ccc(N2CCOCC2)cc1)NCCCc1nc(-c2ccncc2)cs1.
What is the InChIKey of 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
The InChIKey is RGEZQZMBWVSEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c29-23(8-5-19-3-6-21(7-4-19)28-14-16-30-17-15-28)26-11-1-2-24-27-22(18-31-24)20-9-12-25-13-10-20/h3-10,12-13,18H,1-2,11,14-17H2,(H,26,29).
What are the key properties of 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide has a molecular weight of 434.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylphenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 72690833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).