N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C23H21FN2O2S — CID 55756679

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2C1)c1cccnc1SCc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O2S/c24-19-9-7-16(8-10-19)15-29-23-20(5-3-11-25-23)22(27)26-13-17-12-18-4-1-2-6-21(18)28-14-17/h1-11,17H,12-15H2,(H,26,27)
InChIKeyJWMWYBGRIWBENA-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.49
Rot. Bonds6

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 55756679) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID55756679
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2C1)c1cccnc1SCc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O2S/c24-19-9-7-16(8-10-19)15-29-23-20(5-3-11-25-23)22(27)26-13-17-12-18-4-1-2-6-21(18)28-14-17/h1-11,17H,12-15H2,(H,26,27)
InChIKeyJWMWYBGRIWBENA-UHFFFAOYSA-N
XLogP4.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 55756679) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is O=C(NCC1COc2ccccc2C1)c1cccnc1SCc1ccc(F)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is JWMWYBGRIWBENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-19-9-7-16(8-10-19)15-29-23-20(5-3-11-25-23)22(27)26-13-17-12-18-4-1-2-6-21(18)28-14-17/h1-11,17H,12-15H2,(H,26,27).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 55756679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).