2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid

C13H22N2O3S — CID 82916150

IUPAC2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)C1CSCCN1
InChIInChI=1S/C13H22N2O3S/c16-12(11-8-19-7-6-14-11)15-10-5-3-1-2-4-9(10)13(17)18/h9-11,14H,1-8H2,(H,15,16)(H,17,18)
InChIKeyWDIPNQKZCLJZCB-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.84
Rot. Bonds3

About 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid

2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid (PubChem CID 82916150) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid
PubChem CID82916150
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)C1CSCCN1
InChIInChI=1S/C13H22N2O3S/c16-12(11-8-19-7-6-14-11)15-10-5-3-1-2-4-9(10)13(17)18/h9-11,14H,1-8H2,(H,15,16)(H,17,18)
InChIKeyWDIPNQKZCLJZCB-UHFFFAOYSA-N
XLogP0.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylcyclohexyl)thiomorpholine-3-carboxamide
CID 82905560
N-(2-methylcyclohexyl)-1,3-thiazolidine-4-carboxamide
CID 24704493
2-[(2-methylpiperidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106740331
N-(3-tricyclo[3.2.1.02,4]octanyl)thiomorpholine-3-carboxamide
CID 114096106
N-(2-hydroxycyclohexyl)-1,3-thiazolidine-4-carboxamide
CID 62359079
N-[(1S)-1-cyclohexylethyl]thiomorpholine-3-carboxamide
CID 82918098
cycloheptyl(thiomorpholin-3-yl)methanone
CID 116609701
N-(2-imidazol-1-ylcyclopentyl)thiomorpholine-3-carboxamide
CID 82908522
(4S)-N-(2-methylcyclopentyl)-1,3-thiazolidine-4-carboxamide
CID 119319795
thiomorpholine-3-carbohydrazide
CID 14045872
2-(cyclopentanecarbonylamino)cyclopentane-1-carboxylic acid
CID 64814347
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124780718

Frequently Asked Questions

What is the IUPAC name of 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid (CID 82916150) is 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid is O=C(NC1CCCCCC1C(=O)O)C1CSCCN1.
What is the InChIKey of 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid?
The InChIKey is WDIPNQKZCLJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-12(11-8-19-7-6-14-11)15-10-5-3-1-2-4-9(10)13(17)18/h9-11,14H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid?
2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiomorpholine-3-carbonylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 82916150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).