2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide

C23H30FN3O2S — CID 56962763

IUPAC2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
SMILESCCSc1nc(N(C)CC2CCCCO2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C23H30FN3O2S/c1-4-30-23-21(22(28)25-14-17-8-7-9-18(24)13-17)16(2)12-20(26-23)27(3)15-19-10-5-6-11-29-19/h7-9,12-13,19H,4-6,10-11,14-15H2,1-3H3,(H,25,28)
InChIKeyGMMOELJUXGHIJR-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.58
Rot. Bonds8

About 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide

2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide (PubChem CID 56962763) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
PubChem CID56962763
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
SMILESCCSc1nc(N(C)CC2CCCCO2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C23H30FN3O2S/c1-4-30-23-21(22(28)25-14-17-8-7-9-18(24)13-17)16(2)12-20(26-23)27(3)15-19-10-5-6-11-29-19/h7-9,12-13,19H,4-6,10-11,14-15H2,1-3H3,(H,25,28)
InChIKeyGMMOELJUXGHIJR-UHFFFAOYSA-N
XLogP4.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide (CID 56962763) is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide is CCSc1nc(N(C)CC2CCCCO2)cc(C)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide?
The InChIKey is GMMOELJUXGHIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-4-30-23-21(22(28)25-14-17-8-7-9-18(24)13-17)16(2)12-20(26-23)27(3)15-19-10-5-6-11-29-19/h7-9,12-13,19H,4-6,10-11,14-15H2,1-3H3,(H,25,28).
What are the key properties of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide?
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 56962763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).