N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide

C22H22N4O2S — CID 22511711

IUPACN-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccco1
InChIInChI=1S/C22H22N4O2S/c27-21(23-16-20-9-6-13-28-20)10-14-29-17-18-15-24-26(19-7-2-1-3-8-19)22(18)25-11-4-5-12-25/h1-9,11-13,15H,10,14,16-17H2,(H,23,27)
InChIKeyKNZGCUDBNYQHBM-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.20
Rot. Bonds9

About N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide

N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (PubChem CID 22511711) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
PubChem CID22511711
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccco1
InChIInChI=1S/C22H22N4O2S/c27-21(23-16-20-9-6-13-28-20)10-14-29-17-18-15-24-26(19-7-2-1-3-8-19)22(18)25-11-4-5-12-25/h1-9,11-13,15H,10,14,16-17H2,(H,23,27)
InChIKeyKNZGCUDBNYQHBM-UHFFFAOYSA-N
XLogP4.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (CID 22511711) is N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is KNZGCUDBNYQHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21(23-16-20-9-6-13-28-20)10-14-29-17-18-15-24-26(19-7-2-1-3-8-19)22(18)25-11-4-5-12-25/h1-9,11-13,15H,10,14,16-17H2,(H,23,27).
What are the key properties of N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 406.51 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 22511711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).