4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

C28H31N5O5S — CID 16556106

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C28H31N5O5S/c1-19-14-20(2)31-28(30-19)39-18-21-4-7-23(8-5-21)27(35)32-29-16-22-6-9-24(25(15-22)36-3)38-17-26(34)33-10-12-37-13-11-33/h4-9,14-16H,10-13,17-18H2,1-3H3,(H,32,35)/b29-16+
InChIKeyQXWHRRSSCIBZLK-MUFRIFMGSA-N
MW549.65 g/mol
LogP3.40
Rot. Bonds10

About 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (PubChem CID 16556106) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
PubChem CID16556106
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C28H31N5O5S/c1-19-14-20(2)31-28(30-19)39-18-21-4-7-23(8-5-21)27(35)32-29-16-22-6-9-24(25(15-22)36-3)38-17-26(34)33-10-12-37-13-11-33/h4-9,14-16H,10-13,17-18H2,1-3H3,(H,32,35)/b29-16+
InChIKeyQXWHRRSSCIBZLK-MUFRIFMGSA-N
XLogP3.40
TPSA115.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 9016723
4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126025224
3-methoxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126023239
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126383669
4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126020485
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 26058180
2-[2-methoxy-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 9059552
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 92535737
N'-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126157320
3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126019355
2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126200051
2-(4-tert-butylphenoxy)-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 42992097

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (CID 16556106) is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
The InChIKey is QXWHRRSSCIBZLK-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-19-14-20(2)31-28(30-19)39-18-21-4-7-23(8-5-21)27(35)32-29-16-22-6-9-24(25(15-22)36-3)38-17-26(34)33-10-12-37-13-11-33/h4-9,14-16H,10-13,17-18H2,1-3H3,(H,32,35)/b29-16+.
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 549.65 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 16556106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).