N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C22H23Cl2N3O2S — CID 42774096

IUPACN-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O2S/c23-18-7-6-17(14-19(18)24)20(28)27-12-13-30-22(27)8-10-26(11-9-22)21(29)25-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,25,29)
InChIKeyYICWGKZXZFSSSR-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.88
Rot. Bonds3

About N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 42774096) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID42774096
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC NameN-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O2S/c23-18-7-6-17(14-19(18)24)20(28)27-12-13-30-22(27)8-10-26(11-9-22)21(29)25-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,25,29)
InChIKeyYICWGKZXZFSSSR-UHFFFAOYSA-N
XLogP4.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 42774096) is N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(NCc1ccccc1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is YICWGKZXZFSSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c23-18-7-6-17(14-19(18)24)20(28)27-12-13-30-22(27)8-10-26(11-9-22)21(29)25-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,25,29).
What are the key properties of N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42774096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).