4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid

C12H21N3O3S — CID 82904538

IUPAC4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CCSCC2C(=O)O)CC1
InChIInChI=1S/C12H21N3O3S/c1-13-3-2-4-14(6-5-13)12(18)15-7-8-19-9-10(15)11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyOYTFNOGKNRTUGV-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.25
Rot. Bonds1

About 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid

4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904538) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82904538
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CCSCC2C(=O)O)CC1
InChIInChI=1S/C12H21N3O3S/c1-13-3-2-4-14(6-5-13)12(18)15-7-8-19-9-10(15)11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyOYTFNOGKNRTUGV-UHFFFAOYSA-N
XLogP0.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(8-azaspiro[4.5]decane-8-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902989
4-(2,6-dimethylthiomorpholine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82905305
4-(4-propylpiperidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82906430
4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82905310
(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188708
1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423276
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 104691036
4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902421
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633
3-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62775391
(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65282799

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid (CID 82904538) is 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid is CN1CCCN(C(=O)N2CCSCC2C(=O)O)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is OYTFNOGKNRTUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-13-3-2-4-14(6-5-13)12(18)15-7-8-19-9-10(15)11(16)17/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).