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

C28H38ClF2N3O5S — CID 164515115

IUPAC7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]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(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C28H38ClF2N3O5S/c1-14-9-22(40-4)20(26(36)33-14)11-32-25(35)19-10-21(29)24-23(15(19)2)38-28(3,39-24)16-5-7-17(8-6-16)34-12-18(13-34)37-27(30)31/h10,14,16-18,20,22,27H,5-9,11-13H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyAXGFKEGFDNLGFJ-UHFFFAOYSA-N
MW602.14 g/mol
LogP4.60
Rot. Bonds8

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

7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515115) has the molecular formula C28H38ClF2N3O5S and a molecular weight of 602.14 g/mol. Its IUPAC name is 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID164515115
Molecular FormulaC28H38ClF2N3O5S
Molecular Weight602.14 g/mol
Exact Mass601.22
IUPAC Name7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]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(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C28H38ClF2N3O5S/c1-14-9-22(40-4)20(26(36)33-14)11-32-25(35)19-10-21(29)24-23(15(19)2)38-28(3,39-24)16-5-7-17(8-6-16)34-12-18(13-34)37-27(30)31/h10,14,16-18,20,22,27H,5-9,11-13H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyAXGFKEGFDNLGFJ-UHFFFAOYSA-N
XLogP4.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.14
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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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
Tulmimetostat
CID 155590998
US11274095, Example 6-Enantiomer-1
CID 164515120
US11274095, Example 7-Enantiomer-1
CID 164515121
US11274095, Example 10
CID 164515124
US11274095, Example 11-isomer-1
CID 164515125
US11274095, Example 12
CID 164515126
US11274095, Example 13
CID 164515127
US11274095, Example 14-Enantiomer-1
CID 164515128

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 164515115) is 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]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-(difluoromethoxy)azetidin-1-yl]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(N3CC(OC(F)F)C3)CC1)O2.
What is the InChIKey of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AXGFKEGFDNLGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClF2N3O5S/c1-14-9-22(40-4)20(26(36)33-14)11-32-25(35)19-10-21(29)24-23(15(19)2)38-28(3,39-24)16-5-7-17(8-6-16)34-12-18(13-34)37-27(30)31/h10,14,16-18,20,22,27H,5-9,11-13H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 602.14 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).