2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

C19H28N2O5S — CID 139029932

IUPAC2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCCN3CCOCC3)CCSCC2)o1
InChIInChI=1S/C19H28N2O5S/c1-14-12-15(22)17(24)18(26-14)19(2-10-27-11-3-19)13-16(23)20-4-5-21-6-8-25-9-7-21/h12,24H,2-11,13H2,1H3,(H,20,23)
InChIKeyHSJLUBWMPLGHMJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.26
Rot. Bonds6

About 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 139029932) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID139029932
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCCN3CCOCC3)CCSCC2)o1
InChIInChI=1S/C19H28N2O5S/c1-14-12-15(22)17(24)18(26-14)19(2-10-27-11-3-19)13-16(23)20-4-5-21-6-8-25-9-7-21/h12,24H,2-11,13H2,1H3,(H,20,23)
InChIKeyHSJLUBWMPLGHMJ-UHFFFAOYSA-N
XLogP1.26
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 135638870
N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
CID 135638732
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-(2-naphthalen-2-ylethyl)acetamide
CID 135638858
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 135640522
(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 135639975
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 139029860
2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
CID 163332118
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 6228876
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 6225544
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213970
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 94027153
2-(4-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78823248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 139029932) is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NCCN3CCOCC3)CCSCC2)o1.
What is the InChIKey of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is HSJLUBWMPLGHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14-12-15(22)17(24)18(26-14)19(2-10-27-11-3-19)13-16(23)20-4-5-21-6-8-25-9-7-21/h12,24H,2-11,13H2,1H3,(H,20,23).
What are the key properties of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 396.51 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 139029932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).