3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

C25H33N3O5S — CID 55500007

IUPAC3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2ccc(N3CCOCC3)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33N3O5S/c1-32-24-8-2-20(3-9-24)18-28(23-11-17-34(30,31)19-23)12-10-25(29)26-21-4-6-22(7-5-21)27-13-15-33-16-14-27/h2-9,23H,10-19H2,1H3,(H,26,29)
InChIKeyRQGZJSHQHVGRFV-UHFFFAOYSA-N
MW487.62 g/mol
LogP2.55
Rot. Bonds9

About 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 55500007) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID55500007
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2ccc(N3CCOCC3)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33N3O5S/c1-32-24-8-2-20(3-9-24)18-28(23-11-17-34(30,31)19-23)12-10-25(29)26-21-4-6-22(7-5-21)27-13-15-33-16-14-27/h2-9,23H,10-19H2,1H3,(H,26,29)
InChIKeyRQGZJSHQHVGRFV-UHFFFAOYSA-N
XLogP2.55
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 113121684
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
2-[(R)-[2-(4-methoxyanilino)-2-oxoethyl]sulfinyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 51686054
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
2-[[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55387567
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523260
2-(4-methoxyphenyl)-N-[4-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]acetamide
CID 45182245
N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 46595521
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55446333
methyl 4-(4-morpholin-4-ylanilino)-4-oxobutanoate
CID 51985182

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 55500007) is 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide is COc1ccc(CN(CCC(=O)Nc2ccc(N3CCOCC3)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is RQGZJSHQHVGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-32-24-8-2-20(3-9-24)18-28(23-11-17-34(30,31)19-23)12-10-25(29)26-21-4-6-22(7-5-21)27-13-15-33-16-14-27/h2-9,23H,10-19H2,1H3,(H,26,29).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 487.62 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 55500007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).