(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H23N5O2S — CID 90347633

IUPAC(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C21H23N5O2S/c1-13(2)16-12-28-21(27)26(16)18-9-10-22-20(25-18)24-14(3)17-11-23-19(29-17)15-7-5-4-6-8-15/h4-11,13-14,16H,12H2,1-3H3,(H,22,24,25)/t14?,16-/m1/s1
InChIKeyIRGBHMIQDXZZDP-BZSJEYESSA-N
MW409.52 g/mol
LogP4.75
Rot. Bonds6

About (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347633) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90347633
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C21H23N5O2S/c1-13(2)16-12-28-21(27)26(16)18-9-10-22-20(25-18)24-14(3)17-11-23-19(29-17)15-7-5-4-6-8-15/h4-11,13-14,16H,12H2,1-3H3,(H,22,24,25)/t14?,16-/m1/s1
InChIKeyIRGBHMIQDXZZDP-BZSJEYESSA-N
XLogP4.75
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347633) is (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cnc(-c2ccccc2)s1.
What is the InChIKey of (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IRGBHMIQDXZZDP-BZSJEYESSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13(2)16-12-28-21(27)26(16)18-9-10-22-20(25-18)24-14(3)17-11-23-19(29-17)15-7-5-4-6-8-15/h4-11,13-14,16H,12H2,1-3H3,(H,22,24,25)/t14?,16-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 409.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).