2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid

C15H20N2O3S — CID 61300281

IUPAC2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
SMILESCC(Sc1cc(C(=O)O)ccn1)C(=O)NC1CCCCC1
InChIInChI=1S/C15H20N2O3S/c1-10(14(18)17-12-5-3-2-4-6-12)21-13-9-11(15(19)20)7-8-16-13/h7-10,12H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyGKBJIDFAYOHZPN-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.71
Rot. Bonds5

About 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid

2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61300281) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
PubChem CID61300281
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
SMILESCC(Sc1cc(C(=O)O)ccn1)C(=O)NC1CCCCC1
InChIInChI=1S/C15H20N2O3S/c1-10(14(18)17-12-5-3-2-4-6-12)21-13-9-11(15(19)20)7-8-16-13/h7-10,12H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyGKBJIDFAYOHZPN-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

2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
CID 61298751
2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
CID 61299327
N-cyclopentyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 51184992
2-[1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46647045
(2R)-N-cyclopentyl-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7743628
N-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 126562476
N-cyclohexyl-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 47262934
(2R)-N-cyclohexyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 7870552
(2R)-N-cyclohexyl-2-naphthalen-2-ylsulfanylpropanamide
CID 7402929
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid (CID 61300281) is 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid is CC(Sc1cc(C(=O)O)ccn1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is GKBJIDFAYOHZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(14(18)17-12-5-3-2-4-6-12)21-13-9-11(15(19)20)7-8-16-13/h7-10,12H,2-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid?
2-[1-(cyclohexylamino)-1-oxopropan-2-yl]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-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).