6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide

C20H32N2O4S — CID 89059523

IUPAC6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC(NC(=O)C1CCC2(C)OC2C1)SC(C)NC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C20H32N2O4S/c1-11(21-17(23)13-5-7-19(3)15(9-13)25-19)27-12(2)22-18(24)14-6-8-20(4)16(10-14)26-20/h11-16H,5-10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAFMUMIUSASITRW-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.56
Rot. Bonds6

About 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide

6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 89059523) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
PubChem CID89059523
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC(NC(=O)C1CCC2(C)OC2C1)SC(C)NC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C20H32N2O4S/c1-11(21-17(23)13-5-7-19(3)15(9-13)25-19)27-12(2)22-18(24)14-6-8-20(4)16(10-14)26-20/h11-16H,5-10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAFMUMIUSASITRW-UHFFFAOYSA-N
XLogP2.56
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide (CID 89059523) is 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide is CC(NC(=O)C1CCC2(C)OC2C1)SC(C)NC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is AFMUMIUSASITRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-11(21-17(23)13-5-7-19(3)15(9-13)25-19)27-12(2)22-18(24)14-6-8-20(4)16(10-14)26-20/h11-16H,5-10H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 396.55 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 89059523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).