formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide

C22H23N3O5S — CID 171339353

IUPACformic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide
SMILESCOc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccns2)c1.O=CO
InChIInChI=1S/C21H21N3O3S.CH2O2/c1-26-19-14-17(24-9-11-27-12-10-24)5-6-18(19)23-21(25)16-4-2-3-15(13-16)20-7-8-22-28-20;2-1-3/h2-8,13-14H,9-12H2,1H3,(H,23,25);1H,(H,2,3)
InChIKeyPVFYVWXGQLFGNU-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.61
Rot. Bonds5

About formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide

formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide (PubChem CID 171339353) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide.

Molecular Properties

Compound Nameformic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide
PubChem CID171339353
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nameformic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide
SMILESCOc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccns2)c1.O=CO
InChIInChI=1S/C21H21N3O3S.CH2O2/c1-26-19-14-17(24-9-11-27-12-10-24)5-6-18(19)23-21(25)16-4-2-3-15(13-16)20-7-8-22-28-20;2-1-3/h2-8,13-14H,9-12H2,1H3,(H,23,25);1H,(H,2,3)
InChIKeyPVFYVWXGQLFGNU-UHFFFAOYSA-N
XLogP3.61
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide?
The IUPAC name of formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide (CID 171339353) is formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide.
What is the SMILES notation for formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide?
The canonical SMILES for formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide is COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccns2)c1.O=CO.
What is the InChIKey of formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide?
The InChIKey is PVFYVWXGQLFGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S.CH2O2/c1-26-19-14-17(24-9-11-27-12-10-24)5-6-18(19)23-21(25)16-4-2-3-15(13-16)20-7-8-22-28-20;2-1-3/h2-8,13-14H,9-12H2,1H3,(H,23,25);1H,(H,2,3).
What are the key properties of formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide?
formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide has a molecular weight of 441.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide is sourced from PubChem (CID 171339353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).