4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide

C25H33N3O5S — CID 142186096

IUPAC4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide
SMILESC=C1/C=C\C/C=C\CO/C(CCCOc2ccc(OSN(C)C3(C(N)=O)CCOCC3)cc2)=N/1
InChIInChI=1S/C25H33N3O5S/c1-20-8-5-3-4-6-16-32-23(27-20)9-7-17-31-21-10-12-22(13-11-21)33-34-28(2)25(24(26)29)14-18-30-19-15-25/h4-6,8,10-13H,1,3,7,9,14-19H2,2H3,(H2,26,29)/b6-4-,8-5-,27-23+
InChIKeyCKVAFBYWNFGNQS-YGIHWUJDSA-N
MW487.62 g/mol
LogP4.20
Rot. Bonds10

About 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide

4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide (PubChem CID 142186096) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide
PubChem CID142186096
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide
SMILESC=C1/C=C\C/C=C\CO/C(CCCOc2ccc(OSN(C)C3(C(N)=O)CCOCC3)cc2)=N/1
InChIInChI=1S/C25H33N3O5S/c1-20-8-5-3-4-6-16-32-23(27-20)9-7-17-31-21-10-12-22(13-11-21)33-34-28(2)25(24(26)29)14-18-30-19-15-25/h4-6,8,10-13H,1,3,7,9,14-19H2,2H3,(H2,26,29)/b6-4-,8-5-,27-23+
InChIKeyCKVAFBYWNFGNQS-YGIHWUJDSA-N
XLogP4.20
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide with MolForge

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Related Compounds

methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate
CID 142185948
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
4-(aminomethyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methyloxane-4-carboxamide
CID 120920103
4-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120918678
4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186420
4-[[2-(4-aminophenoxy)ethyl-methylamino]methyl]oxan-4-ol
CID 114948475
4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185876
4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142895658
4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185869
4-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]oxan-4-ol
CID 115746915
[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
CID 116603107

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide?
The IUPAC name of 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide (CID 142186096) is 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide.
What is the SMILES notation for 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide?
The canonical SMILES for 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide is C=C1/C=C\C/C=C\CO/C(CCCOc2ccc(OSN(C)C3(C(N)=O)CCOCC3)cc2)=N/1.
What is the InChIKey of 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide?
The InChIKey is CKVAFBYWNFGNQS-YGIHWUJDSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-20-8-5-3-4-6-16-32-23(27-20)9-7-17-31-21-10-12-22(13-11-21)33-34-28(2)25(24(26)29)14-18-30-19-15-25/h4-6,8,10-13H,1,3,7,9,14-19H2,2H3,(H2,26,29)/b6-4-,8-5-,27-23+.
What are the key properties of 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide?
4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide is sourced from PubChem (CID 142186096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).