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

C27H32F2N6O3S — CID 160656062

IUPAC3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2nc(Cc3cc(CN4CCCC(F)(F)C4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C27H32F2N6O3S/c28-27(29)8-1-9-34(16-27)15-19-12-18(31-25(32-19)30-17-2-5-21(36)6-3-17)13-24-33-22-7-4-20(14-23(22)39-24)35-10-11-38-26(35)37/h4,7,12,14,17,21,36H,1-3,5-6,8-11,13,15-16H2,(H,30,31,32)
InChIKeyRLBHNCDQIQZLFQ-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.58
Rot. Bonds7

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

3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one (PubChem CID 160656062) has the molecular formula C27H32F2N6O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
PubChem CID160656062
Molecular FormulaC27H32F2N6O3S
Molecular Weight558.66 g/mol
Exact Mass558.22
IUPAC Name3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2nc(Cc3cc(CN4CCCC(F)(F)C4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C27H32F2N6O3S/c28-27(29)8-1-9-34(16-27)15-19-12-18(31-25(32-19)30-17-2-5-21(36)6-3-17)13-24-33-22-7-4-20(14-23(22)39-24)35-10-11-38-26(35)37/h4,7,12,14,17,21,36H,1-3,5-6,8-11,13,15-16H2,(H,30,31,32)
InChIKeyRLBHNCDQIQZLFQ-UHFFFAOYSA-N
XLogP4.58
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 159539035
3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 160644699
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
4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 160988661
4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 162074796
4-[[4-[[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 159211262
4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912380
4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87071083
3,3-difluoro-1-[(4-methyl-5-propan-2-ylthiophen-2-yl)methyl]piperidine
CID 58115746
4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070553
2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid
CID 87070484
4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 162257227

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one (CID 160656062) is 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccc2nc(Cc3cc(CN4CCCC(F)(F)C4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The InChIKey is RLBHNCDQIQZLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3S/c28-27(29)8-1-9-34(16-27)15-19-12-18(31-25(32-19)30-17-2-5-21(36)6-3-17)13-24-33-22-7-4-20(14-23(22)39-24)35-10-11-38-26(35)37/h4,7,12,14,17,21,36H,1-3,5-6,8-11,13,15-16H2,(H,30,31,32).
What are the key properties of 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one has a molecular weight of 558.66 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 160656062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).