7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C28H39ClFN3O5S — CID 164515125

IUPAC7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(CF)COC3)CC1)O2
InChIInChI=1S/C28H39ClFN3O5S/c1-15-9-22(39-4)20(26(35)32-15)11-31-25(34)19-10-21(29)24-23(16(19)2)37-27(3,38-24)17-5-7-18(8-6-17)33-28(12-30)13-36-14-28/h10,15,17-18,20,22,33H,5-9,11-14H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyLCNGCUGTSVSAAD-UHFFFAOYSA-N
MW584.15 g/mol
LogP4.01
Rot. Bonds8

About 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515125) has the molecular formula C28H39ClFN3O5S and a molecular weight of 584.15 g/mol. Its IUPAC name is 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID164515125
Molecular FormulaC28H39ClFN3O5S
Molecular Weight584.15 g/mol
Exact Mass583.23
IUPAC Name7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(CF)COC3)CC1)O2
InChIInChI=1S/C28H39ClFN3O5S/c1-15-9-22(39-4)20(26(35)32-15)11-31-25(34)19-10-21(29)24-23(16(19)2)37-27(3,38-24)17-5-7-18(8-6-17)33-28(12-30)13-36-14-28/h10,15,17-18,20,22,33H,5-9,11-14H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyLCNGCUGTSVSAAD-UHFFFAOYSA-N
XLogP4.01
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.15
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide 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

DS-3201b
CID 126481870
Valemetostat (DS-3201)
CID 91886033
7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 146193011
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 146200909
(2R)-9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 153367388
Tulmimetostat
CID 155590998
US11274095, Example 1
CID 164515115
US11274095, Example 6-Enantiomer-1
CID 164515120
US11274095, Example 7-Enantiomer-1
CID 164515121
US11274095, Example 10
CID 164515124
US11274095, Example 12
CID 164515126
US11274095, Example 13
CID 164515127

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 164515125) is 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(CF)COC3)CC1)O2.
What is the InChIKey of 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LCNGCUGTSVSAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClFN3O5S/c1-15-9-22(39-4)20(26(35)32-15)11-31-25(34)19-10-21(29)24-23(16(19)2)37-27(3,38-24)17-5-7-18(8-6-17)33-28(12-30)13-36-14-28/h10,15,17-18,20,22,33H,5-9,11-14H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 584.15 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[[3-(fluoromethyl)oxetan-3-yl]amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).