ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate

C28H36N4O5S — CID 174461782

IUPACethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate
SMILESCCOC(=O)N(c1ccc(CN2N=C(c3ccc(OC)c(OC(C)C)c3)CCC2=O)cc1)N1CCSCC1
InChIInChI=1S/C28H36N4O5S/c1-5-36-28(34)32(30-14-16-38-17-15-30)23-9-6-21(7-10-23)19-31-27(33)13-11-24(29-31)22-8-12-25(35-4)26(18-22)37-20(2)3/h6-10,12,18,20H,5,11,13-17,19H2,1-4H3
InChIKeyOVVBNHYAGRNLOH-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.94
Rot. Bonds9

About ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate

ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate (PubChem CID 174461782) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate
PubChem CID174461782
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Nameethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate
SMILESCCOC(=O)N(c1ccc(CN2N=C(c3ccc(OC)c(OC(C)C)c3)CCC2=O)cc1)N1CCSCC1
InChIInChI=1S/C28H36N4O5S/c1-5-36-28(34)32(30-14-16-38-17-15-30)23-9-6-21(7-10-23)19-31-27(33)13-11-24(29-31)22-8-12-25(35-4)26(18-22)37-20(2)3/h6-10,12,18,20H,5,11,13-17,19H2,1-4H3
InChIKeyOVVBNHYAGRNLOH-UHFFFAOYSA-N
XLogP4.94
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate with MolForge

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Related Compounds

5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one
CID 174461778
N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2-methylpropanamide
CID 18623542
2-[(3-aminophenyl)methyl]-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 18623335
2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide
CID 174461827
N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]methanesulfonamide
CID 18623473
N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]propanamide
CID 18623336
2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide
CID 174461773
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]propanamide
CID 18623390
1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 43563822
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 54176992
2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355858
2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 15997935

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate?
The IUPAC name of ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate (CID 174461782) is ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate.
What is the SMILES notation for ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate?
The canonical SMILES for ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate is CCOC(=O)N(c1ccc(CN2N=C(c3ccc(OC)c(OC(C)C)c3)CCC2=O)cc1)N1CCSCC1.
What is the InChIKey of ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate?
The InChIKey is OVVBNHYAGRNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-5-36-28(34)32(30-14-16-38-17-15-30)23-9-6-21(7-10-23)19-31-27(33)13-11-24(29-31)22-8-12-25(35-4)26(18-22)37-20(2)3/h6-10,12,18,20H,5,11,13-17,19H2,1-4H3.
What are the key properties of ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate?
ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate has a molecular weight of 540.69 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[3-(4-methoxy-3-propan-2-yloxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-N-thiomorpholin-4-ylcarbamate is sourced from PubChem (CID 174461782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).