[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C21H30N6O3S — CID 93069053

IUPAC[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C21H30N6O3S/c1-17(2)26-15-20(23-16-26)31(29,30)27-9-5-6-18(14-27)21(28)25-12-10-24(11-13-25)19-7-3-4-8-22-19/h3-4,7-8,15-18H,5-6,9-14H2,1-2H3/t18-/m0/s1
InChIKeyDMTGONIWPQMMKC-SFHVURJKSA-N
MW446.58 g/mol
LogP1.61
Rot. Bonds5

About [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 93069053) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID93069053
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C21H30N6O3S/c1-17(2)26-15-20(23-16-26)31(29,30)27-9-5-6-18(14-27)21(28)25-12-10-24(11-13-25)19-7-3-4-8-22-19/h3-4,7-8,15-18H,5-6,9-14H2,1-2H3/t18-/m0/s1
InChIKeyDMTGONIWPQMMKC-SFHVURJKSA-N
XLogP1.61
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95073364
(4-ethylpiperazin-1-yl)-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 53007851
morpholin-4-yl-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 93069070
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 97433997
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 93069029
(4-methylpiperidin-1-yl)-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53007812
N-(3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085777
(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073513
N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085780
1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 109379638
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53085569
N-(furan-2-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085733

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 93069053) is [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccn4)CC3)C2)c1.
What is the InChIKey of [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is DMTGONIWPQMMKC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-17(2)26-15-20(23-16-26)31(29,30)27-9-5-6-18(14-27)21(28)25-12-10-24(11-13-25)19-7-3-4-8-22-19/h3-4,7-8,15-18H,5-6,9-14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 446.58 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 93069053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).