2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid

C12H19N3O4S — CID 66445369

IUPAC2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H19N3O4S/c16-10-1-3-14(4-2-13-10)12(19)15-5-6-20-8-9(15)7-11(17)18/h9H,1-8H2,(H,13,16)(H,17,18)
InChIKeyKBOGBFDSFJIHEZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.18
Rot. Bonds2

About 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445369) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445369
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H19N3O4S/c16-10-1-3-14(4-2-13-10)12(19)15-5-6-20-8-9(15)7-11(17)18/h9H,1-8H2,(H,13,16)(H,17,18)
InChIKeyKBOGBFDSFJIHEZ-UHFFFAOYSA-N
XLogP-0.18
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
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-(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-(5-oxo-1,4-diazepane-1-carbonyl)morpholin-2-yl]acetic acid
CID 66434305
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 112626706
2-[1-(3-oxopiperazine-1-carbonyl)piperidin-2-yl]acetic acid
CID 61182335
2-[4-[4-(2-oxoimidazolidin-1-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210102
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(2-morpholin-2-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 66428343
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66422177

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66445369) is 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is KBOGBFDSFJIHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c16-10-1-3-14(4-2-13-10)12(19)15-5-6-20-8-9(15)7-11(17)18/h9H,1-8H2,(H,13,16)(H,17,18).
What are the key properties of 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).