4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

C23H34N4O3S — CID 146373032

IUPAC4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESCC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1)C(C)C
InChIInChI=1S/C23H34N4O3S/c1-17(2)27(18(3)4)16-23(28)25-14-22(15-25)31(29,30)26-11-9-21(10-12-26)20-7-5-19(13-24)6-8-20/h5-8,17-18,21-22H,9-12,14-16H2,1-4H3
InChIKeyLUVUIJGBZUHKDG-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.40
Rot. Bonds7

About 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (PubChem CID 146373032) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
PubChem CID146373032
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESCC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1)C(C)C
InChIInChI=1S/C23H34N4O3S/c1-17(2)27(18(3)4)16-23(28)25-14-22(15-25)31(29,30)26-11-9-21(10-12-26)20-7-5-19(13-24)6-8-20/h5-8,17-18,21-22H,9-12,14-16H2,1-4H3
InChIKeyLUVUIJGBZUHKDG-UHFFFAOYSA-N
XLogP2.40
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-{1-[3-(cyanomethyl)-1-(methylsulfonyl)azetidin-3-yl]piperidin-4-yl}-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118292388
N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297870
2-[Di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 146373008
N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 163511345
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-cyclohexylmethanesulfonamide
CID 2953178
N-[2-[2-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 132469722
N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
CID 68541947
(2S,3R,6S)-N-[(1S)-1-cyano-2-[4-(1-propan-2-ylsulfonylpiperidin-4-yl)phenyl]ethyl]-3,6-dimethylpiperidine-2-carboxamide
CID 89669175
N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297702
N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 123410578
N-[(3R,4R)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
CID 140166199
4-[1-[[2-(4-Hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile
CID 143404408

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (CID 146373032) is 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is CC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1)C(C)C.
What is the InChIKey of 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The InChIKey is LUVUIJGBZUHKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-17(2)27(18(3)4)16-23(28)25-14-22(15-25)31(29,30)26-11-9-21(10-12-26)20-7-5-19(13-24)6-8-20/h5-8,17-18,21-22H,9-12,14-16H2,1-4H3.
What are the key properties of 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile has a molecular weight of 446.62 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2-[di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 146373032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).