[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H27N7O3S — CID 93069029

IUPAC[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ncccn4)CC3)C2)c1
InChIInChI=1S/C19H27N7O3S/c1-2-23-14-17(22-15-23)30(28,29)26-8-3-5-16(13-26)18(27)24-9-11-25(12-10-24)19-20-6-4-7-21-19/h4,6-7,14-16H,2-3,5,8-13H2,1H3/t16-/m0/s1
InChIKeyQXWJODYDZVRTFE-INIZCTEOSA-N
MW433.54 g/mol
LogP0.44
Rot. Bonds5

About [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 93069029) has the molecular formula C19H27N7O3S and a molecular weight of 433.54 g/mol. Its IUPAC name is [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID93069029
Molecular FormulaC19H27N7O3S
Molecular Weight433.54 g/mol
Exact Mass433.19
IUPAC Name[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ncccn4)CC3)C2)c1
InChIInChI=1S/C19H27N7O3S/c1-2-23-14-17(22-15-23)30(28,29)26-8-3-5-16(13-26)18(27)24-9-11-25(12-10-24)19-20-6-4-7-21-19/h4,6-7,14-16H,2-3,5,8-13H2,1H3/t16-/m0/s1
InChIKeyQXWJODYDZVRTFE-INIZCTEOSA-N
XLogP0.44
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95073364
[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007837
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 92750491
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073333
1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 79373841
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073386
(4-ethylpiperazin-1-yl)-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 53007851
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073354
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073353
[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 93069053
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 95073306

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 93069029) is [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ncccn4)CC3)C2)c1.
What is the InChIKey of [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is QXWJODYDZVRTFE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N7O3S/c1-2-23-14-17(22-15-23)30(28,29)26-8-3-5-16(13-26)18(27)24-9-11-25(12-10-24)19-20-6-4-7-21-19/h4,6-7,14-16H,2-3,5,8-13H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 433.54 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 93069029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).