3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine

C16H20N6OS — CID 155599785

IUPAC3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine
SMILESCCCSNC1CC(Nc2c(-c3nnco3)cnc3[nH]ccc23)C1
InChIInChI=1S/C16H20N6OS/c1-2-5-24-22-11-6-10(7-11)20-14-12-3-4-17-15(12)18-8-13(14)16-21-19-9-23-16/h3-4,8-11,22H,2,5-7H2,1H3,(H2,17,18,20)
InChIKeyZGAURFRABXLVAC-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.20
Rot. Bonds7

About 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine

3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine (PubChem CID 155599785) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine
PubChem CID155599785
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine
SMILESCCCSNC1CC(Nc2c(-c3nnco3)cnc3[nH]ccc23)C1
InChIInChI=1S/C16H20N6OS/c1-2-5-24-22-11-6-10(7-11)20-14-12-3-4-17-15(12)18-8-13(14)16-21-19-9-23-16/h3-4,8-11,22H,2,5-7H2,1H3,(H2,17,18,20)
InChIKeyZGAURFRABXLVAC-UHFFFAOYSA-N
XLogP3.20
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine?
The IUPAC name of 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine (CID 155599785) is 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine.
What is the SMILES notation for 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine?
The canonical SMILES for 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine is CCCSNC1CC(Nc2c(-c3nnco3)cnc3[nH]ccc23)C1.
What is the InChIKey of 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine?
The InChIKey is ZGAURFRABXLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-2-5-24-22-11-6-10(7-11)20-14-12-3-4-17-15(12)18-8-13(14)16-21-19-9-23-16/h3-4,8-11,22H,2,5-7H2,1H3,(H2,17,18,20).
What are the key properties of 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine?
3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine has a molecular weight of 344.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine is sourced from PubChem (CID 155599785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).