3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one

C25H32N4O5S — CID 77275896

IUPAC3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one
SMILESCCCC1COC(=O)N1c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H32N4O5S/c1-5-6-20-16-34-25(31)29(20)19-7-8-21(22(14-19)35(4,32)33)24(30)28-11-9-27(10-12-28)23-18(3)13-17(2)15-26-23/h7-8,13-15,20H,5-6,9-12,16H2,1-4H3
InChIKeyZZLSQVCEEPKLTC-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.19
Rot. Bonds6

About 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one

3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one (PubChem CID 77275896) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one
PubChem CID77275896
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one
SMILESCCCC1COC(=O)N1c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H32N4O5S/c1-5-6-20-16-34-25(31)29(20)19-7-8-21(22(14-19)35(4,32)33)24(30)28-11-9-27(10-12-28)23-18(3)13-17(2)15-26-23/h7-8,13-15,20H,5-6,9-12,16H2,1-4H3
InChIKeyZZLSQVCEEPKLTC-UHFFFAOYSA-N
XLogP3.19
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one (CID 77275896) is 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one is CCCC1COC(=O)N1c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one?
The InChIKey is ZZLSQVCEEPKLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-5-6-20-16-34-25(31)29(20)19-7-8-21(22(14-19)35(4,32)33)24(30)28-11-9-27(10-12-28)23-18(3)13-17(2)15-26-23/h7-8,13-15,20H,5-6,9-12,16H2,1-4H3.
What are the key properties of 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one?
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one has a molecular weight of 500.62 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 77275896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).