2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid

C13H22N2O3S — CID 66445684

IUPAC2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O3S/c16-12(17)9-11-10-19-8-7-15(11)13(18)14-5-3-1-2-4-6-14/h11H,1-10H2,(H,16,17)
InChIKeyONSPJKJYKOFHTD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.87
Rot. Bonds2

About 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445684) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445684
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O3S/c16-12(17)9-11-10-19-8-7-15(11)13(18)14-5-3-1-2-4-6-14/h11H,1-10H2,(H,16,17)
InChIKeyONSPJKJYKOFHTD-UHFFFAOYSA-N
XLogP1.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 102891116
2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 114538782
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 112626706
2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445369
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546
2-[1-(piperidine-1-carbonyl)piperidin-2-yl]acetic acid
CID 61181297
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-[2-(1-aminocyclohexyl)acetyl]thiomorpholin-3-yl]acetic acid
CID 66442999

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66445684) is 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)N1CCCCCC1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is ONSPJKJYKOFHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-12(17)9-11-10-19-8-7-15(11)13(18)14-5-3-1-2-4-6-14/h11H,1-10H2,(H,16,17).
What are the key properties of 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).