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

C19H30FN3O2S — CID 143623536

IUPACethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
SMILESC=C.CCCC(CC)C(NC)C(=O)N1CCCC1c1nc(C(=O)F)cs1
InChIInChI=1S/C17H26FN3O2S.C2H4/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;1-2/h10-11,13-14,19H,4-9H2,1-3H3;1-2H2
InChIKeyOUCLWZRANODMFR-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.13
Rot. Bonds8

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

ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride (PubChem CID 143623536) has the molecular formula C19H30FN3O2S and a molecular weight of 383.53 g/mol. Its IUPAC name is ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride.

Molecular Properties

Compound Nameethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
PubChem CID143623536
Molecular FormulaC19H30FN3O2S
Molecular Weight383.53 g/mol
Exact Mass383.20
IUPAC Nameethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
SMILESC=C.CCCC(CC)C(NC)C(=O)N1CCCC1c1nc(C(=O)F)cs1
InChIInChI=1S/C17H26FN3O2S.C2H4/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;1-2/h10-11,13-14,19H,4-9H2,1-3H3;1-2H2
InChIKeyOUCLWZRANODMFR-UHFFFAOYSA-N
XLogP4.13
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
The IUPAC name of ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride (CID 143623536) is ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride.
What is the SMILES notation for ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
The canonical SMILES for ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride is C=C.CCCC(CC)C(NC)C(=O)N1CCCC1c1nc(C(=O)F)cs1.
What is the InChIKey of ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
The InChIKey is OUCLWZRANODMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2S.C2H4/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;1-2/h10-11,13-14,19H,4-9H2,1-3H3;1-2H2.
What are the key properties of ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride?
ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride has a molecular weight of 383.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride is sourced from PubChem (CID 143623536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).