2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid

C16H22N2O4S — CID 120520600

IUPAC2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)Oc1cc(C(=O)N2CCSCC2CC(=O)O)ccn1
InChIInChI=1S/C16H22N2O4S/c1-3-11(2)22-14-8-12(4-5-17-14)16(21)18-6-7-23-10-13(18)9-15(19)20/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDLEDBVJFDMZWKN-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.29
Rot. Bonds6

About 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 120520600) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID120520600
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)Oc1cc(C(=O)N2CCSCC2CC(=O)O)ccn1
InChIInChI=1S/C16H22N2O4S/c1-3-11(2)22-14-8-12(4-5-17-14)16(21)18-6-7-23-10-13(18)9-15(19)20/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDLEDBVJFDMZWKN-UHFFFAOYSA-N
XLogP2.29
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2-butan-2-yloxypyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120537390
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
(2-butan-2-yloxy-4-pyridinyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 75483584
2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520635
2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210789

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid (CID 120520600) is 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid is CCC(C)Oc1cc(C(=O)N2CCSCC2CC(=O)O)ccn1.
What is the InChIKey of 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is DLEDBVJFDMZWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-11(2)22-14-8-12(4-5-17-14)16(21)18-6-7-23-10-13(18)9-15(19)20/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 338.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).