6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one

C20H24ClN5O3S — CID 138567655

IUPAC6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCC(C)CS(=O)(=O)N1CCN(c2ccc(-c3nc4[nH]c(=O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C20H24ClN5O3S/c1-13(2)12-30(28,29)26-9-7-25(8-10-26)15-5-3-14(4-6-15)18-16(21)11-17-19(23-18)24-20(27)22-17/h3-6,11,13H,7-10,12H2,1-2H3,(H2,22,23,24,27)
InChIKeyGMYCYNOKKSEGPN-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.68
Rot. Bonds5

About 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one

6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one (PubChem CID 138567655) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
PubChem CID138567655
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCC(C)CS(=O)(=O)N1CCN(c2ccc(-c3nc4[nH]c(=O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C20H24ClN5O3S/c1-13(2)12-30(28,29)26-9-7-25(8-10-26)15-5-3-14(4-6-15)18-16(21)11-17-19(23-18)24-20(27)22-17/h3-6,11,13H,7-10,12H2,1-2H3,(H2,22,23,24,27)
InChIKeyGMYCYNOKKSEGPN-UHFFFAOYSA-N
XLogP2.68
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one (CID 138567655) is 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one is CC(C)CS(=O)(=O)N1CCN(c2ccc(-c3nc4[nH]c(=O)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The InChIKey is GMYCYNOKKSEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-13(2)12-30(28,29)26-9-7-25(8-10-26)15-5-3-14(4-6-15)18-16(21)11-17-19(23-18)24-20(27)22-17/h3-6,11,13H,7-10,12H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one has a molecular weight of 449.96 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[4-(2-methylpropylsulfonyl)piperazin-1-yl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138567655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).