3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one

C27H35N7O4S — CID 87070297

IUPAC3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1CN(Cc2cc(Nc3nc4ccc(N5CCOC5=O)cc4s3)nc(NC3CCC(O)CC3)n2)C[C@H](C)O1
InChIInChI=1S/C27H35N7O4S/c1-16-13-33(14-17(2)38-16)15-19-11-24(31-25(29-19)28-18-3-6-21(35)7-4-18)32-26-30-22-8-5-20(12-23(22)39-26)34-9-10-37-27(34)36/h5,8,11-12,16-18,21,35H,3-4,6-7,9-10,13-15H2,1-2H3,(H2,28,29,30,31,32)/t16-,17+,18?,21?
InChIKeyFQIJCINKXYLOOI-JOIKAWEESA-N
MW553.69 g/mol
LogP4.11
Rot. Bonds7

About 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one

3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one (PubChem CID 87070297) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
PubChem CID87070297
Molecular FormulaC27H35N7O4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Name3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1CN(Cc2cc(Nc3nc4ccc(N5CCOC5=O)cc4s3)nc(NC3CCC(O)CC3)n2)C[C@H](C)O1
InChIInChI=1S/C27H35N7O4S/c1-16-13-33(14-17(2)38-16)15-19-11-24(31-25(29-19)28-18-3-6-21(35)7-4-18)32-26-30-22-8-5-20(12-23(22)39-26)34-9-10-37-27(34)36/h5,8,11-12,16-18,21,35H,3-4,6-7,9-10,13-15H2,1-2H3,(H2,28,29,30,31,32)/t16-,17+,18?,21?
InChIKeyFQIJCINKXYLOOI-JOIKAWEESA-N
XLogP4.11
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one (CID 87070297) is 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one is C[C@@H]1CN(Cc2cc(Nc3nc4ccc(N5CCOC5=O)cc4s3)nc(NC3CCC(O)CC3)n2)C[C@H](C)O1.
What is the InChIKey of 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The InChIKey is FQIJCINKXYLOOI-JOIKAWEESA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-16-13-33(14-17(2)38-16)15-19-11-24(31-25(29-19)28-18-3-6-21(35)7-4-18)32-26-30-22-8-5-20(12-23(22)39-26)34-9-10-37-27(34)36/h5,8,11-12,16-18,21,35H,3-4,6-7,9-10,13-15H2,1-2H3,(H2,28,29,30,31,32)/t16-,17+,18?,21?.
What are the key properties of 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one has a molecular weight of 553.69 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 87070297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).