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

C27H37ClF2N4O5S — CID 164515124

IUPAC7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1NC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C27H37ClF2N4O5S/c1-13-18(23(35)31-10-19-24(36)32-14(2)33-25(19)40-4)9-20(28)22-21(13)38-27(3,39-22)15-5-7-16(8-6-15)34-11-17(12-34)37-26(29)30/h9,14-17,19,25-26,33H,5-8,10-12H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyCMQCVHHWCBWJDW-UHFFFAOYSA-N
MW603.13 g/mol
LogP3.72
Rot. Bonds8

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

7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515124) has the molecular formula C27H37ClF2N4O5S and a molecular weight of 603.13 g/mol. Its IUPAC name is 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID164515124
Molecular FormulaC27H37ClF2N4O5S
Molecular Weight603.13 g/mol
Exact Mass602.21
IUPAC Name7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1NC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C27H37ClF2N4O5S/c1-13-18(23(35)31-10-19-24(36)32-14(2)33-25(19)40-4)9-20(28)22-21(13)38-27(3,39-22)15-5-7-16(8-6-15)34-11-17(12-34)37-26(29)30/h9,14-17,19,25-26,33H,5-8,10-12H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyCMQCVHHWCBWJDW-UHFFFAOYSA-N
XLogP3.72
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.13
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-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-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 164515124) is 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-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-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-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-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSC1NC(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-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CMQCVHHWCBWJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClF2N4O5S/c1-13-18(23(35)31-10-19-24(36)32-14(2)33-25(19)40-4)9-20(28)22-21(13)38-27(3,39-22)15-5-7-16(8-6-15)34-11-17(12-34)37-26(29)30/h9,14-17,19,25-26,33H,5-8,10-12H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 603.13 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(2-methyl-4-methylsulfanyl-6-oxo-1,3-diazinan-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).