5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide

C18H25NO2S — CID 163806516

IUPAC5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide
SMILESO=C(NCCCCC(CO)CS)C1=CCC=C1C1=CCC=C1
InChIInChI=1S/C18H25NO2S/c20-12-14(13-22)6-3-4-11-19-18(21)17-10-5-9-16(17)15-7-1-2-8-15/h1,7-10,14,20,22H,2-6,11-13H2,(H,19,21)
InChIKeyNJMXLWBWLGQIND-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.95
Rot. Bonds9

About 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide

5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide (PubChem CID 163806516) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide.

Molecular Properties

Compound Name5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide
PubChem CID163806516
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide
SMILESO=C(NCCCCC(CO)CS)C1=CCC=C1C1=CCC=C1
InChIInChI=1S/C18H25NO2S/c20-12-14(13-22)6-3-4-11-19-18(21)17-10-5-9-16(17)15-7-1-2-8-15/h1,7-10,14,20,22H,2-6,11-13H2,(H,19,21)
InChIKeyNJMXLWBWLGQIND-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide?
The IUPAC name of 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide (CID 163806516) is 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide.
What is the SMILES notation for 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide?
The canonical SMILES for 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide is O=C(NCCCCC(CO)CS)C1=CCC=C1C1=CCC=C1.
What is the InChIKey of 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide?
The InChIKey is NJMXLWBWLGQIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c20-12-14(13-22)6-3-4-11-19-18(21)17-10-5-9-16(17)15-7-1-2-8-15/h1,7-10,14,20,22H,2-6,11-13H2,(H,19,21).
What are the key properties of 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide?
5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopenta-1,4-dien-1-yl-N-[5-(hydroxymethyl)-6-sulfanylhexyl]cyclopenta-1,4-diene-1-carboxamide is sourced from PubChem (CID 163806516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).