5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid

C12H17NO3S — CID 79083657

IUPAC5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CCCSCC1
InChIInChI=1S/C12H17NO3S/c1-9(13-5-2-7-17-8-6-13)10-3-4-11(16-10)12(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15)
InChIKeyGHSCDKRFABKEFP-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.48
Rot. Bonds3

About 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid

5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid (PubChem CID 79083657) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid
PubChem CID79083657
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CCCSCC1
InChIInChI=1S/C12H17NO3S/c1-9(13-5-2-7-17-8-6-13)10-3-4-11(16-10)12(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15)
InChIKeyGHSCDKRFABKEFP-UHFFFAOYSA-N
XLogP2.48
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083924
5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 79085629
5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid
CID 146107382
5-[1-(3-ethoxypiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79090059
5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
CID 103535178
methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
CID 79006384
5-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 22683858
5-[1-(2-ethylpyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083753
5-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 20989921
methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
CID 107405158
5-thiomorpholin-4-ylfuran-2-carboxylic acid
CID 62204593
5-[1-[2-(hydroxymethyl)morpholin-4-yl]ethyl]furan-2-carboxylic acid
CID 81204459

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid (CID 79083657) is 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N1CCCSCC1.
What is the InChIKey of 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is GHSCDKRFABKEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(13-5-2-7-17-8-6-13)10-3-4-11(16-10)12(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15).
What are the key properties of 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid?
5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79083657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).