2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C14H24N2O4S — CID 66443613

IUPAC2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCN(CC1CCCOC1)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H24N2O4S/c1-15(8-11-3-2-5-20-9-11)14(19)16-4-6-21-10-12(16)7-13(17)18/h11-12H,2-10H2,1H3,(H,17,18)
InChIKeyWGRLYSIXWYGJFV-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.36
Rot. Bonds4

About 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443613) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443613
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCN(CC1CCCOC1)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H24N2O4S/c1-15(8-11-3-2-5-20-9-11)14(19)16-4-6-21-10-12(16)7-13(17)18/h11-12H,2-10H2,1H3,(H,17,18)
InChIKeyWGRLYSIXWYGJFV-UHFFFAOYSA-N
XLogP1.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444769
2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444452
2-[4-(oxan-3-yl)thiomorpholin-3-yl]acetic acid
CID 66419999
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 114237781
2-[1-[cyclohexylmethyl(methyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61444100
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-[cyclopropyl(2-methylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443197
1-methyl-1-(oxan-3-ylmethyl)urea
CID 63712445
2-[4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445143
3-amino-N-methyl-N-(oxan-3-ylmethyl)propanamide
CID 63712787
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66443613) is 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid is CN(CC1CCCOC1)C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is WGRLYSIXWYGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-15(8-11-3-2-5-20-9-11)14(19)16-4-6-21-10-12(16)7-13(17)18/h11-12H,2-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 316.42 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).