2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

C15H20N2O3S — CID 61300302

IUPAC2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(CSc1cc(C(=O)O)ccn1)NC1CCCCCC1
InChIInChI=1S/C15H20N2O3S/c18-13(17-12-5-3-1-2-4-6-12)10-21-14-9-11(15(19)20)7-8-16-14/h7-9,12H,1-6,10H2,(H,17,18)(H,19,20)
InChIKeyZOFIZCKGVIKMQF-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.71
Rot. Bonds5

About 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61300302) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID61300302
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(CSc1cc(C(=O)O)ccn1)NC1CCCCCC1
InChIInChI=1S/C15H20N2O3S/c18-13(17-12-5-3-1-2-4-6-12)10-21-14-9-11(15(19)20)7-8-16-14/h7-9,12H,1-6,10H2,(H,17,18)(H,19,20)
InChIKeyZOFIZCKGVIKMQF-UHFFFAOYSA-N
XLogP2.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide
CID 136980176
2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
CID 61300281
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300479
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300310
2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325102
N-cyclohexyl-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetamide
CID 16876870
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
N-cyclohexyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51364986
N-cyclopentyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365001
N-cyclohexyl-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 42763708
2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (CID 61300302) is 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is O=C(CSc1cc(C(=O)O)ccn1)NC1CCCCCC1.
What is the InChIKey of 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is ZOFIZCKGVIKMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-13(17-12-5-3-1-2-4-6-12)10-21-14-9-11(15(19)20)7-8-16-14/h7-9,12H,1-6,10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).