8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C17H21ClN2O3S — CID 46112984

IUPAC8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(N2C(=O)CSC23CCN(C(=O)C(C)Cl)CC3)c1
InChIInChI=1S/C17H21ClN2O3S/c1-12(18)16(22)19-8-6-17(7-9-19)20(15(21)11-24-17)13-4-3-5-14(10-13)23-2/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeySBZDCCOEWWOZPC-UHFFFAOYSA-N
MW368.89 g/mol
LogP2.72
Rot. Bonds3

About 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46112984) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46112984
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(N2C(=O)CSC23CCN(C(=O)C(C)Cl)CC3)c1
InChIInChI=1S/C17H21ClN2O3S/c1-12(18)16(22)19-8-6-17(7-9-19)20(15(21)11-24-17)13-4-3-5-14(10-13)23-2/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeySBZDCCOEWWOZPC-UHFFFAOYSA-N
XLogP2.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46112984) is 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is COc1cccc(N2C(=O)CSC23CCN(C(=O)C(C)Cl)CC3)c1.
What is the InChIKey of 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is SBZDCCOEWWOZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-12(18)16(22)19-8-6-17(7-9-19)20(15(21)11-24-17)13-4-3-5-14(10-13)23-2/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 368.89 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46112984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).