2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid

C11H18N2O3S — CID 64616839

IUPAC2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)N2CCCSCC2)C1
InChIInChI=1S/C11H18N2O3S/c14-10(15)6-9-7-13(8-9)11(16)12-2-1-4-17-5-3-12/h9H,1-8H2,(H,14,15)
InChIKeyVVWCZOZBTNHLHU-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.95
Rot. Bonds2

About 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid

2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64616839) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64616839
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)N2CCCSCC2)C1
InChIInChI=1S/C11H18N2O3S/c14-10(15)6-9-7-13(8-9)11(16)12-2-1-4-17-5-3-12/h9H,1-8H2,(H,14,15)
InChIKeyVVWCZOZBTNHLHU-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(thiomorpholine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64618608
2-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-3-yl]acetic acid
CID 64616622
2-[1-(3,4-dihydroxypyrrolidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 106670818
2-[1-(3,5-dimethylpiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64616809
azepan-1-yl(thiomorpholin-4-yl)methanone
CID 116654024
2-[1-(4-ethylpiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64617041
2-[1-(azocane-1-carbonyl)piperidin-4-yl]acetic acid
CID 79608844
3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid
CID 55049567
2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]acetic acid
CID 114411788
2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid
CID 65363505
2-[1-(2,6-dimethylmorpholine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64618204
2-[1-(4-ethoxypiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64617036

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid (CID 64616839) is 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)N2CCCSCC2)C1.
What is the InChIKey of 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is VVWCZOZBTNHLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-10(15)6-9-7-13(8-9)11(16)12-2-1-4-17-5-3-12/h9H,1-8H2,(H,14,15).
What are the key properties of 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 258.34 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).