8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

C21H23ClN2O3S — CID 175452747

IUPAC8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC1SC2(CCN(C(=O)CCl)CC2)N(Cc2ccc(-c3ccccc3)o2)C1=O
InChIInChI=1S/C21H23ClN2O3S/c1-15-20(26)24(21(28-15)9-11-23(12-10-21)19(25)13-22)14-17-7-8-18(27-17)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyKJEVESIGGBNLJR-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.97
Rot. Bonds4

About 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 175452747) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID175452747
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC1SC2(CCN(C(=O)CCl)CC2)N(Cc2ccc(-c3ccccc3)o2)C1=O
InChIInChI=1S/C21H23ClN2O3S/c1-15-20(26)24(21(28-15)9-11-23(12-10-21)19(25)13-22)14-17-7-8-18(27-17)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyKJEVESIGGBNLJR-UHFFFAOYSA-N
XLogP3.97
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 175452747) is 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one is CC1SC2(CCN(C(=O)CCl)CC2)N(Cc2ccc(-c3ccccc3)o2)C1=O.
What is the InChIKey of 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is KJEVESIGGBNLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-15-20(26)24(21(28-15)9-11-23(12-10-21)19(25)13-22)14-17-7-8-18(27-17)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3.
What are the key properties of 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 418.95 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 175452747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).