2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride

C17H26FN3O2S — CID 143623537

IUPAC2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
SMILESCCCC(CC)C(NC)C(=O)N1CCCC1c1nc(C(=O)F)cs1
InChIInChI=1S/C17H26FN3O2S/c1-4-7-11(5-2)14(19-3)17(23)21-9-6-8-13(21)16-20-12(10-24-16)15(18)22/h10-11,13-14,19H,4-9H2,1-3H3
InChIKeyDCSOMNXSPQYHGG-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.33
Rot. Bonds8

About 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride

2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride (PubChem CID 143623537) has the molecular formula C17H26FN3O2S and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride.

Molecular Properties

Compound Name2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
PubChem CID143623537
Molecular FormulaC17H26FN3O2S
Molecular Weight355.48 g/mol
Exact Mass355.17
IUPAC Name2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
SMILESCCCC(CC)C(NC)C(=O)N1CCCC1c1nc(C(=O)F)cs1
InChIInChI=1S/C17H26FN3O2S/c1-4-7-11(5-2)14(19-3)17(23)21-9-6-8-13(21)16-20-12(10-24-16)15(18)22/h10-11,13-14,19H,4-9H2,1-3H3
InChIKeyDCSOMNXSPQYHGG-UHFFFAOYSA-N
XLogP3.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
The IUPAC name of 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride (CID 143623537) is 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride.
What is the SMILES notation for 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
The canonical SMILES for 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride is CCCC(CC)C(NC)C(=O)N1CCCC1c1nc(C(=O)F)cs1.
What is the InChIKey of 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
The InChIKey is DCSOMNXSPQYHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2S/c1-4-7-11(5-2)14(19-3)17(23)21-9-6-8-13(21)16-20-12(10-24-16)15(18)22/h10-11,13-14,19H,4-9H2,1-3H3.
What are the key properties of 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride has a molecular weight of 355.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride is sourced from PubChem (CID 143623537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).