2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone

C22H27N5O4S — CID 146372848

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H27N5O4S/c1-14-19(15(2)31-25-14)10-21(28)26-12-17(13-26)32(29,30)27-8-5-16(6-9-27)20-11-24-22-18(20)4-3-7-23-22/h3-4,7,11,16-17H,5-6,8-10,12-13H2,1-2H3,(H,23,24)
InChIKeySPPPVPMZMXGGNZ-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.13
Rot. Bonds5

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone (PubChem CID 146372848) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
PubChem CID146372848
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H27N5O4S/c1-14-19(15(2)31-25-14)10-21(28)26-12-17(13-26)32(29,30)27-8-5-16(6-9-27)20-11-24-22-18(20)4-3-7-23-22/h3-4,7,11,16-17H,5-6,8-10,12-13H2,1-2H3,(H,23,24)
InChIKeySPPPVPMZMXGGNZ-UHFFFAOYSA-N
XLogP2.13
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone with MolForge

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372878
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-pyridazin-3-ylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone
CID 158356617
N-(2,6-dimethylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146373029
(3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one
CID 159499729
N-tert-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372851
1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 158241828
[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372961
[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-(3,3,5,5-tetramethylmorpholin-4-yl)methanone
CID 146373110
1-(3-morpholin-4-ylsulfonylazetidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 75474099
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
N,N-diethyl-2,2-dimethyl-3-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]propan-1-amine
CID 146372836
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
CID 89186227

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone (CID 146372848) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone is Cc1noc(C)c1CC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The InChIKey is SPPPVPMZMXGGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-19(15(2)31-25-14)10-21(28)26-12-17(13-26)32(29,30)27-8-5-16(6-9-27)20-11-24-22-18(20)4-3-7-23-22/h3-4,7,11,16-17H,5-6,8-10,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone has a molecular weight of 457.56 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 146372848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).