6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide

C22H30N2O4S — CID 59364589

IUPAC6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC12CCC(C(=O)NCc3ccc(CNC(=O)C4CCC5(C)OC5C4)s3)CC1O2
InChIInChI=1S/C22H30N2O4S/c1-21-7-5-13(9-17(21)27-21)19(25)23-11-15-3-4-16(29-15)12-24-20(26)14-6-8-22(2)18(10-14)28-22/h3-4,13-14,17-18H,5-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVGUAEQORRCMDFO-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.90
Rot. Bonds6

About 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide

6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 59364589) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
PubChem CID59364589
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC12CCC(C(=O)NCc3ccc(CNC(=O)C4CCC5(C)OC5C4)s3)CC1O2
InChIInChI=1S/C22H30N2O4S/c1-21-7-5-13(9-17(21)27-21)19(25)23-11-15-3-4-16(29-15)12-24-20(26)14-6-8-22(2)18(10-14)28-22/h3-4,13-14,17-18H,5-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVGUAEQORRCMDFO-UHFFFAOYSA-N
XLogP2.90
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide (CID 59364589) is 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide is CC12CCC(C(=O)NCc3ccc(CNC(=O)C4CCC5(C)OC5C4)s3)CC1O2.
What is the InChIKey of 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is VGUAEQORRCMDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-21-7-5-13(9-17(21)27-21)19(25)23-11-15-3-4-16(29-15)12-24-20(26)14-6-8-22(2)18(10-14)28-22/h3-4,13-14,17-18H,5-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[5-[[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]methyl]thiophen-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 59364589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).