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

C17H22N6OS — CID 155599699

IUPAC3-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine
SMILESCCCSNC1CC(Nc2c(-c3nnc(C)o3)cnc3[nH]ccc23)C1
InChIInChI=1S/C17H22N6OS/c1-3-6-25-23-12-7-11(8-12)20-15-13-4-5-18-16(13)19-9-14(15)17-22-21-10(2)24-17/h4-5,9,11-12,23H,3,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyJQMVJTBELPSDEV-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.51
Rot. Bonds7

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

3-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine (PubChem CID 155599699) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-N-[5-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine
PubChem CID155599699
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name3-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine
SMILESCCCSNC1CC(Nc2c(-c3nnc(C)o3)cnc3[nH]ccc23)C1
InChIInChI=1S/C17H22N6OS/c1-3-6-25-23-12-7-11(8-12)20-15-13-4-5-18-16(13)19-9-14(15)17-22-21-10(2)24-17/h4-5,9,11-12,23H,3,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyJQMVJTBELPSDEV-UHFFFAOYSA-N
XLogP3.51
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.51
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-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine (CID 155599699) is 3-N-[5-(5-methyl-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-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine is CCCSNC1CC(Nc2c(-c3nnc(C)o3)cnc3[nH]ccc23)C1.
What is the InChIKey of 3-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine?
The InChIKey is JQMVJTBELPSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-3-6-25-23-12-7-11(8-12)20-15-13-4-5-18-16(13)19-9-14(15)17-22-21-10(2)24-17/h4-5,9,11-12,23H,3,6-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine?
3-N-[5-(5-methyl-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 358.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-(5-methyl-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 155599699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).