7-(thiomorpholine-4-carbonylamino)heptanoic acid

C12H22N2O3S — CID 61200253

IUPAC7-(thiomorpholine-4-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1CCSCC1
InChIInChI=1S/C12H22N2O3S/c15-11(16)5-3-1-2-4-6-13-12(17)14-7-9-18-10-8-14/h1-10H2,(H,13,17)(H,15,16)
InChIKeyWNSBTXYFEOSHKY-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds7

About 7-(thiomorpholine-4-carbonylamino)heptanoic acid

7-(thiomorpholine-4-carbonylamino)heptanoic acid (PubChem CID 61200253) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 7-(thiomorpholine-4-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(thiomorpholine-4-carbonylamino)heptanoic acid
PubChem CID61200253
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name7-(thiomorpholine-4-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1CCSCC1
InChIInChI=1S/C12H22N2O3S/c15-11(16)5-3-1-2-4-6-13-12(17)14-7-9-18-10-8-14/h1-10H2,(H,13,17)(H,15,16)
InChIKeyWNSBTXYFEOSHKY-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4,4-dimethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 62931364
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
CID 66372266
7-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]heptanoic acid
CID 106836825
6-[(4-butan-2-ylpiperazine-1-carbonyl)amino]hexanoic acid
CID 62775914
6-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]hexanoic acid
CID 114679485
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
7-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]heptanoic acid
CID 114799037
5-[(4-methylpiperazin-1-yl)carbamoylamino]pentanoic acid
CID 83019684
7-(morpholin-4-ylcarbamoylamino)heptanoic acid
CID 83020507

Frequently Asked Questions

What is the IUPAC name of 7-(thiomorpholine-4-carbonylamino)heptanoic acid?
The IUPAC name of 7-(thiomorpholine-4-carbonylamino)heptanoic acid (CID 61200253) is 7-(thiomorpholine-4-carbonylamino)heptanoic acid.
What is the SMILES notation for 7-(thiomorpholine-4-carbonylamino)heptanoic acid?
The canonical SMILES for 7-(thiomorpholine-4-carbonylamino)heptanoic acid is O=C(O)CCCCCCNC(=O)N1CCSCC1.
What is the InChIKey of 7-(thiomorpholine-4-carbonylamino)heptanoic acid?
The InChIKey is WNSBTXYFEOSHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c15-11(16)5-3-1-2-4-6-13-12(17)14-7-9-18-10-8-14/h1-10H2,(H,13,17)(H,15,16).
What are the key properties of 7-(thiomorpholine-4-carbonylamino)heptanoic acid?
7-(thiomorpholine-4-carbonylamino)heptanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(thiomorpholine-4-carbonylamino)heptanoic acid is sourced from PubChem (CID 61200253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).