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

C19H27N3O2S — CID 46113145

IUPACN-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)SCC(=O)N2c1cccc(C)c1
InChIInChI=1S/C19H27N3O2S/c1-3-4-10-20-18(24)21-11-8-19(9-12-21)22(17(23)14-25-19)16-7-5-6-15(2)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,20,24)
InChIKeyRZZLKAKSDRNBCU-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.38
Rot. Bonds4

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

N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 46113145) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID46113145
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)SCC(=O)N2c1cccc(C)c1
InChIInChI=1S/C19H27N3O2S/c1-3-4-10-20-18(24)21-11-8-19(9-12-21)22(17(23)14-25-19)16-7-5-6-15(2)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,20,24)
InChIKeyRZZLKAKSDRNBCU-UHFFFAOYSA-N
XLogP3.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.38
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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Related Compounds

N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113142
8-(cyclobutanecarbonyl)-4-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112960
4-(3-methoxyphenyl)-8-pentanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882861
N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42883197
4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113005
N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882872
N-(3-ethoxypropyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 127565527
4-(3-aminophenyl)-N-butylpiperazine-1-carboxamide
CID 43461735
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113011
8-benzoyl-4-phenyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42880770

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 46113145) is N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCCCNC(=O)N1CCC2(CC1)SCC(=O)N2c1cccc(C)c1.
What is the InChIKey of N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is RZZLKAKSDRNBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-3-4-10-20-18(24)21-11-8-19(9-12-21)22(17(23)14-25-19)16-7-5-6-15(2)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,20,24).
What are the key properties of N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 3.38, 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-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46113145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).