N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide

C21H20N4O3S — CID 154940589

IUPACN-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide
SMILESN#Cc1cc2c(nc1N1CCC(C(=O)NSCc3ccccc3)CC1)COC2=O
InChIInChI=1S/C21H20N4O3S/c22-11-16-10-17-18(12-28-21(17)27)23-19(16)25-8-6-15(7-9-25)20(26)24-29-13-14-4-2-1-3-5-14/h1-5,10,15H,6-9,12-13H2,(H,24,26)
InChIKeyFZTGQQSHIIEMDS-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.80
Rot. Bonds5

About N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide

N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide (PubChem CID 154940589) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide
PubChem CID154940589
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide
SMILESN#Cc1cc2c(nc1N1CCC(C(=O)NSCc3ccccc3)CC1)COC2=O
InChIInChI=1S/C21H20N4O3S/c22-11-16-10-17-18(12-28-21(17)27)23-19(16)25-8-6-15(7-9-25)20(26)24-29-13-14-4-2-1-3-5-14/h1-5,10,15H,6-9,12-13H2,(H,24,26)
InChIKeyFZTGQQSHIIEMDS-UHFFFAOYSA-N
XLogP2.80
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide (CID 154940589) is N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide is N#Cc1cc2c(nc1N1CCC(C(=O)NSCc3ccccc3)CC1)COC2=O.
What is the InChIKey of N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide?
The InChIKey is FZTGQQSHIIEMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-11-16-10-17-18(12-28-21(17)27)23-19(16)25-8-6-15(7-9-25)20(26)24-29-13-14-4-2-1-3-5-14/h1-5,10,15H,6-9,12-13H2,(H,24,26).
What are the key properties of N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide?
N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 154940589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).