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

C22H28N6O4S — CID 146372878

IUPACN-[(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
SMILESCc1noc(C)c1CNC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H28N6O4S/c1-14-19(15(2)32-26-14)10-25-22(29)27-12-17(13-27)33(30,31)28-8-5-16(6-9-28)20-11-24-21-18(20)4-3-7-23-21/h3-4,7,11,16-17H,5-6,8-10,12-13H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyZWDNWIKHCHMVKU-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.27
Rot. Bonds5

About 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

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 (PubChem CID 146372878) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID146372878
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN-[(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
SMILESCc1noc(C)c1CNC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H28N6O4S/c1-14-19(15(2)32-26-14)10-25-22(29)27-12-17(13-27)33(30,31)28-8-5-16(6-9-28)20-11-24-21-18(20)4-3-7-23-21/h3-4,7,11,16-17H,5-6,8-10,12-13H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyZWDNWIKHCHMVKU-UHFFFAOYSA-N
XLogP2.27
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(2,6-dimethylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146373029
N-tert-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372851
[(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
(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
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
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
N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
CID 136537575
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-pyridazin-3-ylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone
CID 158356617
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1CNC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of 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?
The InChIKey is ZWDNWIKHCHMVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-14-19(15(2)32-26-14)10-25-22(29)27-12-17(13-27)33(30,31)28-8-5-16(6-9-28)20-11-24-21-18(20)4-3-7-23-21/h3-4,7,11,16-17H,5-6,8-10,12-13H2,1-2H3,(H,23,24)(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 472.57 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146372878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).