3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide

C28H49N3O2S2 — CID 58167743

IUPAC3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide
SMILESC/C(=C\CSCC(Nc1nccs1)C(=O)CC(N)=O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H49N3O2S2/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)15-17-34-20-25(26(32)19-27(29)33)31-28-30-16-18-35-28/h15-16,18,21-23,25H,6-14,17,19-20H2,1-5H3,(H2,29,33)(H,30,31)/b24-15+
InChIKeyJRIDOHPQXIXYRW-BUVRLJJBSA-N
MW523.85 g/mol
LogP7.49
Rot. Bonds21

About 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide

3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide (PubChem CID 58167743) has the molecular formula C28H49N3O2S2 and a molecular weight of 523.85 g/mol. Its IUPAC name is 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide.

Molecular Properties

Compound Name3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide
PubChem CID58167743
Molecular FormulaC28H49N3O2S2
Molecular Weight523.85 g/mol
Exact Mass523.33
IUPAC Name3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide
SMILESC/C(=C\CSCC(Nc1nccs1)C(=O)CC(N)=O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H49N3O2S2/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)15-17-34-20-25(26(32)19-27(29)33)31-28-30-16-18-35-28/h15-16,18,21-23,25H,6-14,17,19-20H2,1-5H3,(H2,29,33)(H,30,31)/b24-15+
InChIKeyJRIDOHPQXIXYRW-BUVRLJJBSA-N
XLogP7.49
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide?
The IUPAC name of 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide (CID 58167743) is 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide.
What is the SMILES notation for 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide?
The canonical SMILES for 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide is C/C(=C\CSCC(Nc1nccs1)C(=O)CC(N)=O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide?
The InChIKey is JRIDOHPQXIXYRW-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H49N3O2S2/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)15-17-34-20-25(26(32)19-27(29)33)31-28-30-16-18-35-28/h15-16,18,21-23,25H,6-14,17,19-20H2,1-5H3,(H2,29,33)(H,30,31)/b24-15+.
What are the key properties of 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide?
3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide has a molecular weight of 523.85 g/mol, XLogP of 7.49, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide is sourced from PubChem (CID 58167743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).