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

C19H25Cl2N3O2S — CID 3956764

IUPACN-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H25Cl2N3O2S/c1-2-3-8-22-18(26)23-9-6-19(7-10-23)24(11-12-27-19)17(25)14-4-5-15(20)16(21)13-14/h4-5,13H,2-3,6-12H2,1H3,(H,22,26)
InChIKeyPAKFRYHJGQKXGP-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.48
Rot. Bonds4

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

N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3956764) has the molecular formula C19H25Cl2N3O2S and a molecular weight of 430.40 g/mol. Its IUPAC name is N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3956764
Molecular FormulaC19H25Cl2N3O2S
Molecular Weight430.40 g/mol
Exact Mass429.10
IUPAC NameN-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H25Cl2N3O2S/c1-2-3-8-22-18(26)23-9-6-19(7-10-23)24(11-12-27-19)17(25)14-4-5-15(20)16(21)13-14/h4-5,13H,2-3,6-12H2,1H3,(H,22,26)
InChIKeyPAKFRYHJGQKXGP-UHFFFAOYSA-N
XLogP4.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3956764) is N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCCCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is PAKFRYHJGQKXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O2S/c1-2-3-8-22-18(26)23-9-6-19(7-10-23)24(11-12-27-19)17(25)14-4-5-15(20)16(21)13-14/h4-5,13H,2-3,6-12H2,1H3,(H,22,26).
What are the key properties of N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 430.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3956764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).