N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide

C24H24ClN3O4S — CID 45270687

IUPACN-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccno1
InChIInChI=1S/C24H24ClN3O4S/c25-17-7-9-18(10-8-17)30-15-2-1-3-16-31-21-6-4-5-20-19(21)12-14-28(20)24(33)27-23(29)22-11-13-26-32-22/h4-11,13H,1-3,12,14-16H2,(H,27,29,33)
InChIKeyDBMUGJYTXZUXCT-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.03
Rot. Bonds9

About N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide

N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide (PubChem CID 45270687) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide
PubChem CID45270687
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC NameN-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccno1
InChIInChI=1S/C24H24ClN3O4S/c25-17-7-9-18(10-8-17)30-15-2-1-3-16-31-21-6-4-5-20-19(21)12-14-28(20)24(33)27-23(29)22-11-13-26-32-22/h4-11,13H,1-3,12,14-16H2,(H,27,29,33)
InChIKeyDBMUGJYTXZUXCT-UHFFFAOYSA-N
XLogP5.03
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide (CID 45270687) is N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide is O=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccno1.
What is the InChIKey of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide?
The InChIKey is DBMUGJYTXZUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c25-17-7-9-18(10-8-17)30-15-2-1-3-16-31-21-6-4-5-20-19(21)12-14-28(20)24(33)27-23(29)22-11-13-26-32-22/h4-11,13H,1-3,12,14-16H2,(H,27,29,33).
What are the key properties of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide?
N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide has a molecular weight of 485.99 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45270687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).