fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

C24H40FN3O3S — CID 168968971

IUPACfluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESC=C(CCCC)N(CCCCCC)C(CC(NC(C)=O)c1nc(C(=O)OF)cs1)C(C)C
InChIInChI=1S/C24H40FN3O3S/c1-7-9-11-12-14-28(18(5)13-10-8-2)22(17(3)4)15-20(26-19(6)29)23-27-21(16-32-23)24(30)31-25/h16-17,20,22H,5,7-15H2,1-4,6H3,(H,26,29)
InChIKeyKCZILOHLJFMGFP-UHFFFAOYSA-N
MW469.67 g/mol
LogP6.36
Rot. Bonds16

About fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 168968971) has the molecular formula C24H40FN3O3S and a molecular weight of 469.67 g/mol. Its IUPAC name is fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namefluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID168968971
Molecular FormulaC24H40FN3O3S
Molecular Weight469.67 g/mol
Exact Mass469.28
IUPAC Namefluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESC=C(CCCC)N(CCCCCC)C(CC(NC(C)=O)c1nc(C(=O)OF)cs1)C(C)C
InChIInChI=1S/C24H40FN3O3S/c1-7-9-11-12-14-28(18(5)13-10-8-2)22(17(3)4)15-20(26-19(6)29)23-27-21(16-32-23)24(30)31-25/h16-17,20,22H,5,7-15H2,1-4,6H3,(H,26,29)
InChIKeyKCZILOHLJFMGFP-UHFFFAOYSA-N
XLogP6.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 168968971) is fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is C=C(CCCC)N(CCCCCC)C(CC(NC(C)=O)c1nc(C(=O)OF)cs1)C(C)C.
What is the InChIKey of fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KCZILOHLJFMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN3O3S/c1-7-9-11-12-14-28(18(5)13-10-8-2)22(17(3)4)15-20(26-19(6)29)23-27-21(16-32-23)24(30)31-25/h16-17,20,22H,5,7-15H2,1-4,6H3,(H,26,29).
What are the key properties of fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 469.67 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[1-acetamido-3-[hex-1-en-2-yl(hexyl)amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 168968971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).