tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate

C20H22N4O5S — CID 91367598

IUPACtert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(C#N)c(SC(C[C@H]2COC(=O)N2C(=O)OC(C)(C)C)c2ccon2)n1
InChIInChI=1S/C20H22N4O5S/c1-12-5-6-13(10-21)17(22-12)30-16(15-7-8-28-23-15)9-14-11-27-18(25)24(14)19(26)29-20(2,3)4/h5-8,14,16H,9,11H2,1-4H3/t14-,16?/m0/s1
InChIKeyZBAHHRCQGQFKJD-LBAUFKAWSA-N
MW430.49 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 91367598) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID91367598
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Nametert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(C#N)c(SC(C[C@H]2COC(=O)N2C(=O)OC(C)(C)C)c2ccon2)n1
InChIInChI=1S/C20H22N4O5S/c1-12-5-6-13(10-21)17(22-12)30-16(15-7-8-28-23-15)9-14-11-27-18(25)24(14)19(26)29-20(2,3)4/h5-8,14,16H,9,11H2,1-4H3/t14-,16?/m0/s1
InChIKeyZBAHHRCQGQFKJD-LBAUFKAWSA-N
XLogP4.23
TPSA118.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate (CID 91367598) is tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate is Cc1ccc(C#N)c(SC(C[C@H]2COC(=O)N2C(=O)OC(C)(C)C)c2ccon2)n1.
What is the InChIKey of tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZBAHHRCQGQFKJD-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-12-5-6-13(10-21)17(22-12)30-16(15-7-8-28-23-15)9-14-11-27-18(25)24(14)19(26)29-20(2,3)4/h5-8,14,16H,9,11H2,1-4H3/t14-,16?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91367598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).