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

C17H21Cl2N3O2S — CID 3956763

IUPAC4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O2S/c1-2-20-16(24)21-7-5-17(6-8-21)22(9-10-25-17)15(23)12-3-4-13(18)14(19)11-12/h3-4,11H,2,5-10H2,1H3,(H,20,24)
InChIKeyLRAZXLXSWFAVHI-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.70
Rot. Bonds2

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

4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3956763) has the molecular formula C17H21Cl2N3O2S and a molecular weight of 402.35 g/mol. Its IUPAC name is 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3956763
Molecular FormulaC17H21Cl2N3O2S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Name4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O2S/c1-2-20-16(24)21-7-5-17(6-8-21)22(9-10-25-17)15(23)12-3-4-13(18)14(19)11-12/h3-4,11H,2,5-10H2,1H3,(H,20,24)
InChIKeyLRAZXLXSWFAVHI-UHFFFAOYSA-N
XLogP3.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3956763) is 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is LRAZXLXSWFAVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2S/c1-2-20-16(24)21-7-5-17(6-8-21)22(9-10-25-17)15(23)12-3-4-13(18)14(19)11-12/h3-4,11H,2,5-10H2,1H3,(H,20,24).
What are the key properties of 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 402.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3956763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).