3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide

C19H23ClN2O5S — CID 75446900

IUPAC3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC1COC2(CCOCC2)O1)C1CSCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O5S/c20-14-3-1-13(2-4-14)18(24)22-12-28-11-16(22)17(23)21-9-15-10-26-19(27-15)5-7-25-8-6-19/h1-4,15-16H,5-12H2,(H,21,23)
InChIKeyLBHFFRPBLHQUEC-UHFFFAOYSA-N
MW426.92 g/mol
LogP1.89
Rot. Bonds4

About 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide

3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 75446900) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID75446900
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC Name3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC1COC2(CCOCC2)O1)C1CSCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O5S/c20-14-3-1-13(2-4-14)18(24)22-12-28-11-16(22)17(23)21-9-15-10-26-19(27-15)5-7-25-8-6-19/h1-4,15-16H,5-12H2,(H,21,23)
InChIKeyLBHFFRPBLHQUEC-UHFFFAOYSA-N
XLogP1.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide (CID 75446900) is 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide is O=C(NCC1COC2(CCOCC2)O1)C1CSCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is LBHFFRPBLHQUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c20-14-3-1-13(2-4-14)18(24)22-12-28-11-16(22)17(23)21-9-15-10-26-19(27-15)5-7-25-8-6-19/h1-4,15-16H,5-12H2,(H,21,23).
What are the key properties of 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide?
3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 426.92 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 75446900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).