4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide

C17H26N2O4S — CID 90649760

IUPAC4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide
SMILESCCCCSCc1cc(C(=O)NCC2CN(C)C(=O)CO2)oc1C
InChIInChI=1S/C17H26N2O4S/c1-4-5-6-24-11-13-7-15(23-12(13)2)17(21)18-8-14-9-19(3)16(20)10-22-14/h7,14H,4-6,8-11H2,1-3H3,(H,18,21)
InChIKeyNGOVRSXGLGOWQO-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.21
Rot. Bonds8

About 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide

4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide (PubChem CID 90649760) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide
PubChem CID90649760
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide
SMILESCCCCSCc1cc(C(=O)NCC2CN(C)C(=O)CO2)oc1C
InChIInChI=1S/C17H26N2O4S/c1-4-5-6-24-11-13-7-15(23-12(13)2)17(21)18-8-14-9-19(3)16(20)10-22-14/h7,14H,4-6,8-11H2,1-3H3,(H,18,21)
InChIKeyNGOVRSXGLGOWQO-UHFFFAOYSA-N
XLogP2.21
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide (CID 90649760) is 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide is CCCCSCc1cc(C(=O)NCC2CN(C)C(=O)CO2)oc1C.
What is the InChIKey of 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide?
The InChIKey is NGOVRSXGLGOWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-5-6-24-11-13-7-15(23-12(13)2)17(21)18-8-14-9-19(3)16(20)10-22-14/h7,14H,4-6,8-11H2,1-3H3,(H,18,21).
What are the key properties of 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide?
4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide has a molecular weight of 354.47 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 90649760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).