1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride

C17H29ClN4O2S — CID 154885101

IUPAC1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride
SMILESCS(=O)(=O)c1cnc(N2CCCCCCC2)nc1C1CCCNC1.Cl
InChIInChI=1S/C17H28N4O2S.ClH/c1-24(22,23)15-13-19-17(21-10-5-3-2-4-6-11-21)20-16(15)14-8-7-9-18-12-14;/h13-14,18H,2-12H2,1H3;1H
InChIKeyRISHELGTHQEIAT-UHFFFAOYSA-N
MW388.97 g/mol
LogP2.54
Rot. Bonds3

About 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride

1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride (PubChem CID 154885101) has the molecular formula C17H29ClN4O2S and a molecular weight of 388.97 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride.

Molecular Properties

Compound Name1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride
PubChem CID154885101
Molecular FormulaC17H29ClN4O2S
Molecular Weight388.97 g/mol
Exact Mass388.17
IUPAC Name1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride
SMILESCS(=O)(=O)c1cnc(N2CCCCCCC2)nc1C1CCCNC1.Cl
InChIInChI=1S/C17H28N4O2S.ClH/c1-24(22,23)15-13-19-17(21-10-5-3-2-4-6-11-21)20-16(15)14-8-7-9-18-12-14;/h13-14,18H,2-12H2,1H3;1H
InChIKeyRISHELGTHQEIAT-UHFFFAOYSA-N
XLogP2.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride
CID 154888601
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
CID 95543227
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
CID 95543228
1-[5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-yl]piperidin-4-ol
CID 95894083
1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride
CID 154884750
5-[5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 95894918
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 95893655
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
CID 154884571
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
N,N-diethyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 56918134
N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897235

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride?
The IUPAC name of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride (CID 154885101) is 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride.
What is the SMILES notation for 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride?
The canonical SMILES for 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride is CS(=O)(=O)c1cnc(N2CCCCCCC2)nc1C1CCCNC1.Cl.
What is the InChIKey of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride?
The InChIKey is RISHELGTHQEIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.ClH/c1-24(22,23)15-13-19-17(21-10-5-3-2-4-6-11-21)20-16(15)14-8-7-9-18-12-14;/h13-14,18H,2-12H2,1H3;1H.
What are the key properties of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride?
1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride has a molecular weight of 388.97 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride is sourced from PubChem (CID 154885101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).