fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C21H35FN2O4S — CID 166909604

IUPACfluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCN(C(=O)CCCC)C(CC(O)c1nc(C(=O)OF)cs1)C(C)C
InChIInChI=1S/C21H35FN2O4S/c1-5-7-9-10-12-24(19(26)11-8-6-2)17(15(3)4)13-18(25)20-23-16(14-29-20)21(27)28-22/h14-15,17-18,25H,5-13H2,1-4H3
InChIKeyRXRCNXFJJNVRNS-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.23
Rot. Bonds14

About fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 166909604) has the molecular formula C21H35FN2O4S and a molecular weight of 430.59 g/mol. Its IUPAC name is fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namefluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID166909604
Molecular FormulaC21H35FN2O4S
Molecular Weight430.59 g/mol
Exact Mass430.23
IUPAC Namefluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCN(C(=O)CCCC)C(CC(O)c1nc(C(=O)OF)cs1)C(C)C
InChIInChI=1S/C21H35FN2O4S/c1-5-7-9-10-12-24(19(26)11-8-6-2)17(15(3)4)13-18(25)20-23-16(14-29-20)21(27)28-22/h14-15,17-18,25H,5-13H2,1-4H3
InChIKeyRXRCNXFJJNVRNS-UHFFFAOYSA-N
XLogP5.23
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.23
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-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 166909604) is fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCCCCCN(C(=O)CCCC)C(CC(O)c1nc(C(=O)OF)cs1)C(C)C.
What is the InChIKey of fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RXRCNXFJJNVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN2O4S/c1-5-7-9-10-12-24(19(26)11-8-6-2)17(15(3)4)13-18(25)20-23-16(14-29-20)21(27)28-22/h14-15,17-18,25H,5-13H2,1-4H3.
What are the key properties of fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[3-[hexyl(pentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166909604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).