(4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one

C21H26N4O4S — CID 125006428

IUPAC(4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)N1CCC(Cc2cnc(N3C(=O)OC[C@@H]3Cc3ccccc3)cn2)CC1
InChIInChI=1S/C21H26N4O4S/c1-30(27,28)24-9-7-17(8-10-24)11-18-13-23-20(14-22-18)25-19(15-29-21(25)26)12-16-5-3-2-4-6-16/h2-6,13-14,17,19H,7-12,15H2,1H3/t19-/m0/s1
InChIKeyUGBMOFCGQTYQLC-IBGZPJMESA-N
MW430.53 g/mol
LogP2.26
Rot. Bonds6

About (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one (PubChem CID 125006428) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one
PubChem CID125006428
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name(4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)N1CCC(Cc2cnc(N3C(=O)OC[C@@H]3Cc3ccccc3)cn2)CC1
InChIInChI=1S/C21H26N4O4S/c1-30(27,28)24-9-7-17(8-10-24)11-18-13-23-20(14-22-18)25-19(15-29-21(25)26)12-16-5-3-2-4-6-16/h2-6,13-14,17,19H,7-12,15H2,1H3/t19-/m0/s1
InChIKeyUGBMOFCGQTYQLC-IBGZPJMESA-N
XLogP2.26
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one (CID 125006428) is (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one is CS(=O)(=O)N1CCC(Cc2cnc(N3C(=O)OC[C@@H]3Cc3ccccc3)cn2)CC1.
What is the InChIKey of (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one?
The InChIKey is UGBMOFCGQTYQLC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-30(27,28)24-9-7-17(8-10-24)11-18-13-23-20(14-22-18)25-19(15-29-21(25)26)12-16-5-3-2-4-6-16/h2-6,13-14,17,19H,7-12,15H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 430.53 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 125006428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).