[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate

C19H21ClFN5O3S — CID 70634256

IUPAC[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate
SMILESC=CCCN1CC(OC(=O)c2cc(F)ccn2)N(c2nnc(CCC(C)Cl)s2)C1=O
InChIInChI=1S/C19H21ClFN5O3S/c1-3-4-9-25-11-16(29-17(27)14-10-13(21)7-8-22-14)26(19(25)28)18-24-23-15(30-18)6-5-12(2)20/h3,7-8,10,12,16H,1,4-6,9,11H2,2H3
InChIKeyPOQUVAMSMCMSHJ-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.63
Rot. Bonds9

About [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate

[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate (PubChem CID 70634256) has the molecular formula C19H21ClFN5O3S and a molecular weight of 453.93 g/mol. Its IUPAC name is [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate
PubChem CID70634256
Molecular FormulaC19H21ClFN5O3S
Molecular Weight453.93 g/mol
Exact Mass453.10
IUPAC Name[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate
SMILESC=CCCN1CC(OC(=O)c2cc(F)ccn2)N(c2nnc(CCC(C)Cl)s2)C1=O
InChIInChI=1S/C19H21ClFN5O3S/c1-3-4-9-25-11-16(29-17(27)14-10-13(21)7-8-22-14)26(19(25)28)18-24-23-15(30-18)6-5-12(2)20/h3,7-8,10,12,16H,1,4-6,9,11H2,2H3
InChIKeyPOQUVAMSMCMSHJ-UHFFFAOYSA-N
XLogP3.63
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate?
The IUPAC name of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate (CID 70634256) is [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate.
What is the SMILES notation for [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate?
The canonical SMILES for [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate is C=CCCN1CC(OC(=O)c2cc(F)ccn2)N(c2nnc(CCC(C)Cl)s2)C1=O.
What is the InChIKey of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate?
The InChIKey is POQUVAMSMCMSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O3S/c1-3-4-9-25-11-16(29-17(27)14-10-13(21)7-8-22-14)26(19(25)28)18-24-23-15(30-18)6-5-12(2)20/h3,7-8,10,12,16H,1,4-6,9,11H2,2H3.
What are the key properties of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate?
[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-4-yl] 4-fluoropyridine-2-carboxylate is sourced from PubChem (CID 70634256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).