N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

C25H30FN5O6S — CID 89156575

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(N4CCCCC4C(=O)CS(C)(=O)=O)C3)nc(C)n2)ccc1F
InChIInChI=1S/C25H30FN5O6S/c1-15-28-18(11-20(29-15)25(33)27-13-16-7-8-17(26)23(10-16)36-2)19-12-24(37-30-19)31-9-5-4-6-21(31)22(32)14-38(3,34)35/h7-8,10-11,21,24H,4-6,9,12-14H2,1-3H3,(H,27,33)
InChIKeyVAVQOKWVIVIBGF-UHFFFAOYSA-N
MW547.61 g/mol
LogP1.78
Rot. Bonds9

About N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (PubChem CID 89156575) has the molecular formula C25H30FN5O6S and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
PubChem CID89156575
Molecular FormulaC25H30FN5O6S
Molecular Weight547.61 g/mol
Exact Mass547.19
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(N4CCCCC4C(=O)CS(C)(=O)=O)C3)nc(C)n2)ccc1F
InChIInChI=1S/C25H30FN5O6S/c1-15-28-18(11-20(29-15)25(33)27-13-16-7-8-17(26)23(10-16)36-2)19-12-24(37-30-19)31-9-5-4-6-21(31)22(32)14-38(3,34)35/h7-8,10-11,21,24H,4-6,9,12-14H2,1-3H3,(H,27,33)
InChIKeyVAVQOKWVIVIBGF-UHFFFAOYSA-N
XLogP1.78
TPSA140.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (CID 89156575) is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(N4CCCCC4C(=O)CS(C)(=O)=O)C3)nc(C)n2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
The InChIKey is VAVQOKWVIVIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O6S/c1-15-28-18(11-20(29-15)25(33)27-13-16-7-8-17(26)23(10-16)36-2)19-12-24(37-30-19)31-9-5-4-6-21(31)22(32)14-38(3,34)35/h7-8,10-11,21,24H,4-6,9,12-14H2,1-3H3,(H,27,33).
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[2-(2-methylsulfonylacetyl)piperidin-1-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 89156575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).