4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide

C31H42F2N8O5S — CID 178017752

IUPAC4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)n1c(=O)oc2cc(N3CCN(CCCSN4CCC(Nc5ncc(OC(F)F)cn5)CC4)CC3)c(C)cc21
InChIInChI=1S/C31H42F2N8O5S/c1-21-16-26-27(46-31(44)41(26)23(20-42)4-5-28(43)34-2)17-25(21)39-13-11-38(12-14-39)8-3-15-47-40-9-6-22(7-10-40)37-30-35-18-24(19-36-30)45-29(32)33/h16-20,22-23,29H,3-15H2,1-2H3,(H,34,43)(H,35,36,37)
InChIKeyBUARONQYLQVLAF-UHFFFAOYSA-N
MW676.79 g/mol
LogP3.30
Rot. Bonds15

About 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide

4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide (PubChem CID 178017752) has the molecular formula C31H42F2N8O5S and a molecular weight of 676.79 g/mol. Its IUPAC name is 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide
PubChem CID178017752
Molecular FormulaC31H42F2N8O5S
Molecular Weight676.79 g/mol
Exact Mass676.30
IUPAC Name4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)n1c(=O)oc2cc(N3CCN(CCCSN4CCC(Nc5ncc(OC(F)F)cn5)CC4)CC3)c(C)cc21
InChIInChI=1S/C31H42F2N8O5S/c1-21-16-26-27(46-31(44)41(26)23(20-42)4-5-28(43)34-2)17-25(21)39-13-11-38(12-14-39)8-3-15-47-40-9-6-22(7-10-40)37-30-35-18-24(19-36-30)45-29(32)33/h16-20,22-23,29H,3-15H2,1-2H3,(H,34,43)(H,35,36,37)
InChIKeyBUARONQYLQVLAF-UHFFFAOYSA-N
XLogP3.30
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane
CID 178017463
4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide
CID 178017661
6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile
CID 178017605
3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
CID 178017631
3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione
CID 178017488
3-[6-[2-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
CID 178017635
5-(difluoromethoxy)-N-(1-propylsulfinylpiperidin-4-yl)pyrimidin-2-amine
CID 178017708
N-methyl-4-[3-methyl-5-[[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanamide
CID 156860499
4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid
CID 178017547
3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione
CID 178017436
3-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]piperidine-2,6-dione
CID 178017366
N-[4-(3-chloropropylsulfinyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine
CID 178017432

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide (CID 178017752) is 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)n1c(=O)oc2cc(N3CCN(CCCSN4CCC(Nc5ncc(OC(F)F)cn5)CC4)CC3)c(C)cc21.
What is the InChIKey of 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide?
The InChIKey is BUARONQYLQVLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N8O5S/c1-21-16-26-27(46-31(44)41(26)23(20-42)4-5-28(43)34-2)17-25(21)39-13-11-38(12-14-39)8-3-15-47-40-9-6-22(7-10-40)37-30-35-18-24(19-36-30)45-29(32)33/h16-20,22-23,29H,3-15H2,1-2H3,(H,34,43)(H,35,36,37).
What are the key properties of 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide?
4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide has a molecular weight of 676.79 g/mol, XLogP of 3.30, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 178017752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).