(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one

C21H22ClN5O3S — CID 90414996

IUPAC(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one
SMILESCO[C@H](C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C21H22ClN5O3S/c1-12(17-10-24-19(31-17)14-4-6-15(22)7-5-14)25-20-23-9-8-18(26-20)27-16(13(2)29-3)11-30-21(27)28/h4-10,12-13,16H,11H2,1-3H3,(H,23,25,26)/t12-,13+,16+/m0/s1
InChIKeySAIODZDRCACKIB-WOSRLPQWSA-N
MW459.96 g/mol
LogP4.79
Rot. Bonds7

About (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90414996) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one
PubChem CID90414996
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one
SMILESCO[C@H](C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C21H22ClN5O3S/c1-12(17-10-24-19(31-17)14-4-6-15(22)7-5-14)25-20-23-9-8-18(26-20)27-16(13(2)29-3)11-30-21(27)28/h4-10,12-13,16H,11H2,1-3H3,(H,23,25,26)/t12-,13+,16+/m0/s1
InChIKeySAIODZDRCACKIB-WOSRLPQWSA-N
XLogP4.79
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

US9434719, 217 as TFA salt
CID 86269209
US9434719, 223 as TFA salt
CID 86269210
(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 86269412
US9434719, 237 as TFA salt
CID 86269415
US9434719, 251 as TFA salt
CID 86269417
US9434719, 376 as TFA salt
CID 86269626
(S)-4-((R)-1-aminoethyl)-3-(2-(((S)-1-(2-(4-chlorophenyl)thiazol-5-yl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86269827
US9434719, 389 as TFA salt
CID 86270013
(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
(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
US9434719, 268 as TFA salt
CID 90414838
US9434719, 224 as TFA salt
CID 90416176

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one (CID 90414996) is (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one is CO[C@H](C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is SAIODZDRCACKIB-WOSRLPQWSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-12(17-10-24-19(31-17)14-4-6-15(22)7-5-14)25-20-23-9-8-18(26-20)27-16(13(2)29-3)11-30-21(27)28/h4-10,12-13,16H,11H2,1-3H3,(H,23,25,26)/t12-,13+,16+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 459.96 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90414996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).