N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C22H27FN4O3S — CID 11247835

IUPACN-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)CN(C)C)CC2)c1
InChIInChI=1S/C22H27FN4O3S/c1-26(2)14-20(28)27-9-7-16(8-10-27)25-21(29)19-11-15(23)13-24-22(19)30-17-5-4-6-18(12-17)31-3/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,25,29)
InChIKeyCIFIZLGAEYLDTC-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.02
Rot. Bonds7

About N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11247835) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11247835
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC NameN-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)CN(C)C)CC2)c1
InChIInChI=1S/C22H27FN4O3S/c1-26(2)14-20(28)27-9-7-16(8-10-27)25-21(29)19-11-15(23)13-24-22(19)30-17-5-4-6-18(12-17)31-3/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,25,29)
InChIKeyCIFIZLGAEYLDTC-UHFFFAOYSA-N
XLogP3.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11247835) is N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)CN(C)C)CC2)c1.
What is the InChIKey of N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is CIFIZLGAEYLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-26(2)14-20(28)27-9-7-16(8-10-27)25-21(29)19-11-15(23)13-24-22(19)30-17-5-4-6-18(12-17)31-3/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,25,29).
What are the key properties of N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11247835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).