1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid

C14H24N2O3S — CID 82918104

IUPAC1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)C1CSCCN1
InChIInChI=1S/C14H24N2O3S/c17-12(11-9-20-8-7-15-11)16-10-14(13(18)19)5-3-1-2-4-6-14/h11,15H,1-10H2,(H,16,17)(H,18,19)
InChIKeyXJGZQNVXRWGJJO-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.23
Rot. Bonds4

About 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid

1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 82918104) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID82918104
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)C1CSCCN1
InChIInChI=1S/C14H24N2O3S/c17-12(11-9-20-8-7-15-11)16-10-14(13(18)19)5-3-1-2-4-6-14/h11,15H,1-10H2,(H,16,17)(H,18,19)
InChIKeyXJGZQNVXRWGJJO-UHFFFAOYSA-N
XLogP1.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid
CID 82917777
N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiomorpholine-3-carboxamide
CID 113359665
N-[(1-ethylcyclopentyl)methyl]thiomorpholine-3-carboxamide
CID 114125067
1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115432922
N-[1-(hydroxymethyl)cyclopentyl]thiomorpholine-3-carboxamide
CID 82908673
2-[1-(thiomorpholine-3-carbonylamino)cyclopentyl]acetic acid
CID 82917741
1-[(morpholine-3-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311232
1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442641
1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443450
1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309618
4-methyl-1-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901353
1-[(cyclohexanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 69400249

Frequently Asked Questions

What is the IUPAC name of 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid (CID 82918104) is 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCCC1)C1CSCCN1.
What is the InChIKey of 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is XJGZQNVXRWGJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c17-12(11-9-20-8-7-15-11)16-10-14(13(18)19)5-3-1-2-4-6-14/h11,15H,1-10H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 82918104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).