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

C13H21N3O4S — CID 102891116

IUPAC2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCN1CCCN(C(=O)N2CCSCC2CC(=O)O)CC1=O
InChIInChI=1S/C13H21N3O4S/c1-14-3-2-4-15(8-11(14)17)13(20)16-5-6-21-9-10(16)7-12(18)19/h10H,2-9H2,1H3,(H,18,19)
InChIKeyDDZZTUOXSIXBKP-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.16
Rot. Bonds2

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

2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 102891116) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID102891116
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCN1CCCN(C(=O)N2CCSCC2CC(=O)O)CC1=O
InChIInChI=1S/C13H21N3O4S/c1-14-3-2-4-15(8-11(14)17)13(20)16-5-6-21-9-10(16)7-12(18)19/h10H,2-9H2,1H3,(H,18,19)
InChIKeyDDZZTUOXSIXBKP-UHFFFAOYSA-N
XLogP0.16
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 114538782
2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210388
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-(1-methyl-5-oxopyrrolidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445066
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-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66422177
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 112626706

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid (CID 102891116) is 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid is CN1CCCN(C(=O)N2CCSCC2CC(=O)O)CC1=O.
What is the InChIKey of 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is DDZZTUOXSIXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-14-3-2-4-15(8-11(14)17)13(20)16-5-6-21-9-10(16)7-12(18)19/h10H,2-9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 315.40 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 102891116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).