N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide

C20H25NO5S — CID 170505711

IUPACN-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide
SMILESCc1ccc(CN(CCO)C(=O)c2c(C)cc(C3CCOCC3)oc2=O)s1
InChIInChI=1S/C20H25NO5S/c1-13-11-17(15-5-9-25-10-6-15)26-20(24)18(13)19(23)21(7-8-22)12-16-4-3-14(2)27-16/h3-4,11,15,22H,5-10,12H2,1-2H3
InChIKeyBFACNMRHTVOOAJ-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.85
Rot. Bonds6

About N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide

N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide (PubChem CID 170505711) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide
PubChem CID170505711
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC NameN-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide
SMILESCc1ccc(CN(CCO)C(=O)c2c(C)cc(C3CCOCC3)oc2=O)s1
InChIInChI=1S/C20H25NO5S/c1-13-11-17(15-5-9-25-10-6-15)26-20(24)18(13)19(23)21(7-8-22)12-16-4-3-14(2)27-16/h3-4,11,15,22H,5-10,12H2,1-2H3
InChIKeyBFACNMRHTVOOAJ-UHFFFAOYSA-N
XLogP2.85
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide (CID 170505711) is N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide is Cc1ccc(CN(CCO)C(=O)c2c(C)cc(C3CCOCC3)oc2=O)s1.
What is the InChIKey of N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide?
The InChIKey is BFACNMRHTVOOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-13-11-17(15-5-9-25-10-6-15)26-20(24)18(13)19(23)21(7-8-22)12-16-4-3-14(2)27-16/h3-4,11,15,22H,5-10,12H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide?
N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-(oxan-4-yl)-2-oxopyran-3-carboxamide is sourced from PubChem (CID 170505711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).