4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide

C22H22N2O4S — CID 144858363

IUPAC4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(NCc3oc(CSC)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-23-22(27)16-5-3-14(4-6-16)15-7-9-17(10-8-15)24-12-20-21(26)19(25)11-18(28-20)13-29-2/h3-11,24,26H,12-13H2,1-2H3,(H,23,27)
InChIKeyCVHJZEBWBXCANW-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.85
Rot. Bonds7

About 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide

4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide (PubChem CID 144858363) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
PubChem CID144858363
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(NCc3oc(CSC)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-23-22(27)16-5-3-14(4-6-16)15-7-9-17(10-8-15)24-12-20-21(26)19(25)11-18(28-20)13-29-2/h3-11,24,26H,12-13H2,1-2H3,(H,23,27)
InChIKeyCVHJZEBWBXCANW-UHFFFAOYSA-N
XLogP3.85
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123947516
N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide
CID 107730574
4-chloro-N-methyl-3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzamide
CID 43786064
N-methyl-4-(2,2,2-trifluoroethylamino)benzamide
CID 59156701
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate
CID 145309968
4-[[4-(methylcarbamoyl)anilino]methyl]benzamide
CID 43232718
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid
CID 129142531
N-methyl-4-[(4-propylanilino)methyl]benzamide
CID 60980914
5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
CID 43766298
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 61263985
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide (CID 144858363) is 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(NCc3oc(CSC)cc(=O)c3O)cc2)cc1.
What is the InChIKey of 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The InChIKey is CVHJZEBWBXCANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-23-22(27)16-5-3-14(4-6-16)15-7-9-17(10-8-15)24-12-20-21(26)19(25)11-18(28-20)13-29-2/h3-11,24,26H,12-13H2,1-2H3,(H,23,27).
What are the key properties of 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide has a molecular weight of 410.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-hydroxy-6-(methylsulfanylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 144858363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).