4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide

C22H25N5O3 — CID 177260563

IUPAC4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide
SMILESCC(=O)n1cc(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)c2oncc21
InChIInChI=1S/C22H25N5O3/c1-14(28)27-13-19(21-20(27)10-24-30-21)22(29)23-9-8-15-2-6-18(7-3-15)26-11-16-4-5-17(12-26)25-16/h2-3,6-7,10,13,16-17,25H,4-5,8-9,11-12H2,1H3,(H,23,29)
InChIKeyWFSSPKISDPVWMF-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.20
Rot. Bonds5

About 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide

4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide (PubChem CID 177260563) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide
PubChem CID177260563
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide
SMILESCC(=O)n1cc(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)c2oncc21
InChIInChI=1S/C22H25N5O3/c1-14(28)27-13-19(21-20(27)10-24-30-21)22(29)23-9-8-15-2-6-18(7-3-15)26-11-16-4-5-17(12-26)25-16/h2-3,6-7,10,13,16-17,25H,4-5,8-9,11-12H2,1H3,(H,23,29)
InChIKeyWFSSPKISDPVWMF-UHFFFAOYSA-N
XLogP2.20
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide
CID 177260670
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 164809933
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
CID 155277588
N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 168959020
3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide
CID 155467851
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]ethyl]acetamide
CID 177260685
N-[2-(4-fluorophenyl)ethyl]-4-[(3R)-3-methoxypyrrolidin-1-yl]benzamide
CID 99874395
2,5-dichloro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889501
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 177269656
6-methyl-3-(methylamino)-N-[2-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 168959296
N-[2-(4-chlorophenyl)ethyl]-5-(4-methylphenyl)-1,2-oxazole-4-carboxamide
CID 59170194

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide?
The IUPAC name of 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide (CID 177260563) is 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide is CC(=O)n1cc(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)c2oncc21.
What is the InChIKey of 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide?
The InChIKey is WFSSPKISDPVWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14(28)27-13-19(21-20(27)10-24-30-21)22(29)23-9-8-15-2-6-18(7-3-15)26-11-16-4-5-17(12-26)25-16/h2-3,6-7,10,13,16-17,25H,4-5,8-9,11-12H2,1H3,(H,23,29).
What are the key properties of 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide?
4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide is sourced from PubChem (CID 177260563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).