3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid

C20H26N2O3S — CID 59485320

IUPAC3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid
SMILESCCN(C1=NC(=O)C2CCCCCC2S1)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H26N2O3S/c1-2-22(15-11-8-14(9-12-15)10-13-18(23)24)20-21-19(25)16-6-4-3-5-7-17(16)26-20/h8-9,11-12,16-17H,2-7,10,13H2,1H3,(H,23,24)
InChIKeyHTSVKSOLOSWYLI-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.11
Rot. Bonds5

About 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid

3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid (PubChem CID 59485320) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid
PubChem CID59485320
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid
SMILESCCN(C1=NC(=O)C2CCCCCC2S1)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H26N2O3S/c1-2-22(15-11-8-14(9-12-15)10-13-18(23)24)20-21-19(25)16-6-4-3-5-7-17(16)26-20/h8-9,11-12,16-17H,2-7,10,13H2,1H3,(H,23,24)
InChIKeyHTSVKSOLOSWYLI-UHFFFAOYSA-N
XLogP4.11
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one
CID 59485292
2-[methyl(propan-2-yl)amino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
CID 59485137
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
CID 103979379
1,2-dipropylcyclohexane;3-(4-hydroxyphenyl)propanoic acid
CID 174942592
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
3-[cyclohexyl(3-phenylpropyl)amino]propanoic acid
CID 82329050
4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 119179256
3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
CID 28759950
3-[4-(thietan-3-yl)phenyl]propanoic acid
CID 83838903
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid (CID 59485320) is 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid is CCN(C1=NC(=O)C2CCCCCC2S1)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid?
The InChIKey is HTSVKSOLOSWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-2-22(15-11-8-14(9-12-15)10-13-18(23)24)20-21-19(25)16-6-4-3-5-7-17(16)26-20/h8-9,11-12,16-17H,2-7,10,13H2,1H3,(H,23,24).
What are the key properties of 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid?
3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid has a molecular weight of 374.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 59485320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).