5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile

C23H30N4O3S — CID 51858746

IUPAC5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@@H](C)C[C@H](C)C4)o3)cc2)CC1
InChIInChI=1S/C23H30N4O3S/c1-16-8-10-27(11-9-16)31(28,29)20-6-4-19(5-7-20)22-25-21(13-24)23(30-22)26-14-17(2)12-18(3)15-26/h4-7,16-18H,8-12,14-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyJAMVRTCBKUDYAT-ROUUACIJSA-N
MW442.59 g/mol
LogP4.12
Rot. Bonds4

About 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 51858746) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
PubChem CID51858746
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@@H](C)C[C@H](C)C4)o3)cc2)CC1
InChIInChI=1S/C23H30N4O3S/c1-16-8-10-27(11-9-16)31(28,29)20-6-4-19(5-7-20)22-25-21(13-24)23(30-22)26-14-17(2)12-18(3)15-26/h4-7,16-18H,8-12,14-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyJAMVRTCBKUDYAT-ROUUACIJSA-N
XLogP4.12
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858747
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51858840
5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646514
5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589071
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 950365
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
4-[4-cyano-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 51858669
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 946269
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
CID 946114
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
CID 16646575

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile (CID 51858746) is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile is CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@@H](C)C[C@H](C)C4)o3)cc2)CC1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is JAMVRTCBKUDYAT-ROUUACIJSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-16-8-10-27(11-9-16)31(28,29)20-6-4-19(5-7-20)22-25-21(13-24)23(30-22)26-14-17(2)12-18(3)15-26/h4-7,16-18H,8-12,14-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 442.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51858746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).