3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one

C20H30N4O4S — CID 135511455

IUPAC3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCCC1CN(C2CCN(C(=O)CSc3nc(C(C)(C)C)cc(=O)[nH]3)CC2)C(=O)O1
InChIInChI=1S/C20H30N4O4S/c1-5-14-11-24(19(27)28-14)13-6-8-23(9-7-13)17(26)12-29-18-21-15(20(2,3)4)10-16(25)22-18/h10,13-14H,5-9,11-12H2,1-4H3,(H,21,22,25)
InChIKeyDRYVZXBKOTVYLB-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.38
Rot. Bonds5

About 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one

3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one (PubChem CID 135511455) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one
PubChem CID135511455
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCCC1CN(C2CCN(C(=O)CSc3nc(C(C)(C)C)cc(=O)[nH]3)CC2)C(=O)O1
InChIInChI=1S/C20H30N4O4S/c1-5-14-11-24(19(27)28-14)13-6-8-23(9-7-13)17(26)12-29-18-21-15(20(2,3)4)10-16(25)22-18/h10,13-14H,5-9,11-12H2,1-4H3,(H,21,22,25)
InChIKeyDRYVZXBKOTVYLB-UHFFFAOYSA-N
XLogP2.38
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one (CID 135511455) is 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one is CCC1CN(C2CCN(C(=O)CSc3nc(C(C)(C)C)cc(=O)[nH]3)CC2)C(=O)O1.
What is the InChIKey of 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
The InChIKey is DRYVZXBKOTVYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-5-14-11-24(19(27)28-14)13-6-8-23(9-7-13)17(26)12-29-18-21-15(20(2,3)4)10-16(25)22-18/h10,13-14H,5-9,11-12H2,1-4H3,(H,21,22,25).
What are the key properties of 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one has a molecular weight of 422.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135511455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).