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

C22H24ClN5O2S — CID 90347640

IUPAC(4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1sc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O2S/c1-12(2)17-11-30-22(29)28(17)18-9-10-24-21(26-18)25-13(3)20-27-19(14(4)31-20)15-5-7-16(23)8-6-15/h5-10,12-13,17H,11H2,1-4H3,(H,24,25,26)/t13?,17-/m1/s1
InChIKeyGIRJNOHFFVVNAL-LRHAYUFXSA-N
MW457.99 g/mol
LogP5.72
Rot. Bonds6

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

(4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347640) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90347640
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC Name(4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1sc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O2S/c1-12(2)17-11-30-22(29)28(17)18-9-10-24-21(26-18)25-13(3)20-27-19(14(4)31-20)15-5-7-16(23)8-6-15/h5-10,12-13,17H,11H2,1-4H3,(H,24,25,26)/t13?,17-/m1/s1
InChIKeyGIRJNOHFFVVNAL-LRHAYUFXSA-N
XLogP5.72
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347640) is (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1sc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GIRJNOHFFVVNAL-LRHAYUFXSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-12(2)17-11-30-22(29)28(17)18-9-10-24-21(26-18)25-13(3)20-27-19(14(4)31-20)15-5-7-16(23)8-6-15/h5-10,12-13,17H,11H2,1-4H3,(H,24,25,26)/t13?,17-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 457.99 g/mol, XLogP of 5.72, 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-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).