1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid

C14H25N3O3S — CID 106326254

IUPAC1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)NCCN1CCSCC1
InChIInChI=1S/C14H25N3O3S/c18-13(19)12-4-2-1-3-6-17(12)14(20)15-5-7-16-8-10-21-11-9-16/h12H,1-11H2,(H,15,20)(H,18,19)
InChIKeyBAJPWWHPGFSTGE-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.07
Rot. Bonds4

About 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid

1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid (PubChem CID 106326254) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid
PubChem CID106326254
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)NCCN1CCSCC1
InChIInChI=1S/C14H25N3O3S/c18-13(19)12-4-2-1-3-6-17(12)14(20)15-5-7-16-8-10-21-11-9-16/h12H,1-11H2,(H,15,20)(H,18,19)
InChIKeyBAJPWWHPGFSTGE-UHFFFAOYSA-N
XLogP1.07
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclopropylethylcarbamoyl)azocane-2-carboxylic acid
CID 114239870
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205
(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113363940
1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid
CID 64562140
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
CID 64562929
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
CID 113450642
3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106326768
cis-(1R,3S)-3-(2-thiomorpholin-4-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106326297
1-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]piperidine-2-carboxylic acid
CID 79401803
1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid
CID 82943948

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid (CID 106326254) is 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)NCCN1CCSCC1.
What is the InChIKey of 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid?
The InChIKey is BAJPWWHPGFSTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c18-13(19)12-4-2-1-3-6-17(12)14(20)15-5-7-16-8-10-21-11-9-16/h12H,1-11H2,(H,15,20)(H,18,19).
What are the key properties of 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid?
1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid has a molecular weight of 315.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 106326254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).