[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C22H32N4O3S — CID 92603264

IUPAC[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cnc(N2CCCCC2)nc1C1CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C22H32N4O3S/c1-30(28,29)19-16-23-22(26-12-6-3-7-13-26)24-20(19)17-10-14-25(15-11-17)21(27)18-8-4-2-5-9-18/h2,4,16-18H,3,5-15H2,1H3/t18-/m0/s1
InChIKeyMRTZPMMWAMSAFQ-SFHVURJKSA-N
MW432.59 g/mol
LogP2.93
Rot. Bonds4

About [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 92603264) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID92603264
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cnc(N2CCCCC2)nc1C1CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C22H32N4O3S/c1-30(28,29)19-16-23-22(26-12-6-3-7-13-26)24-20(19)17-10-14-25(15-11-17)21(27)18-8-4-2-5-9-18/h2,4,16-18H,3,5-15H2,1H3/t18-/m0/s1
InChIKeyMRTZPMMWAMSAFQ-SFHVURJKSA-N
XLogP2.93
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 92608707
[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92603266
[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798541
[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(oxolan-3-yl)methanone
CID 46962303
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 92584278
2-cyclopentyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95798538
3-(5-methylfuran-2-yl)-1-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 95798552
2-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95798529
1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride
CID 154888601
1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride
CID 154885101
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798605
[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 95798592

Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 92603264) is [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone is CS(=O)(=O)c1cnc(N2CCCCC2)nc1C1CCN(C(=O)[C@H]2CC=CCC2)CC1.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is MRTZPMMWAMSAFQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-30(28,29)19-16-23-22(26-12-6-3-7-13-26)24-20(19)17-10-14-25(15-11-17)21(27)18-8-4-2-5-9-18/h2,4,16-18H,3,5-15H2,1H3/t18-/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
[(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 432.59 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]-[4-(5-methylsulfonyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 92603264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).