1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one

C21H22N4O4S2 — CID 87687580

IUPAC1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one
SMILESCc1cnc(Nc2ccc(Oc3ccc(S(C)(=O)=O)nc3)c(CN3CCCC3=O)c2)s1
InChIInChI=1S/C21H22N4O4S2/c1-14-11-23-21(30-14)24-16-5-7-18(15(10-16)13-25-9-3-4-20(25)26)29-17-6-8-19(22-12-17)31(2,27)28/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,24)
InChIKeyJVEAZPHPKYFEQV-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.91
Rot. Bonds7

About 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one

1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one (PubChem CID 87687580) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one
PubChem CID87687580
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one
SMILESCc1cnc(Nc2ccc(Oc3ccc(S(C)(=O)=O)nc3)c(CN3CCCC3=O)c2)s1
InChIInChI=1S/C21H22N4O4S2/c1-14-11-23-21(30-14)24-16-5-7-18(15(10-16)13-25-9-3-4-20(25)26)29-17-6-8-19(22-12-17)31(2,27)28/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,24)
InChIKeyJVEAZPHPKYFEQV-UHFFFAOYSA-N
XLogP3.91
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one (CID 87687580) is 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one is Cc1cnc(Nc2ccc(Oc3ccc(S(C)(=O)=O)nc3)c(CN3CCCC3=O)c2)s1.
What is the InChIKey of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is JVEAZPHPKYFEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-14-11-23-21(30-14)24-16-5-7-18(15(10-16)13-25-9-3-4-20(25)26)29-17-6-8-19(22-12-17)31(2,27)28/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,24).
What are the key properties of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one?
1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 458.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-[(5-methyl-1,3-thiazol-2-yl)amino]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 87687580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).