4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C19H25ClN2O2S — CID 46112815

IUPAC4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O2S/c1-18(2,3)12-16(23)21-10-8-19(9-11-21)22(17(24)13-25-19)15-6-4-14(20)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyQKUGHHIXRMPUMP-UHFFFAOYSA-N
MW380.94 g/mol
LogP4.17
Rot. Bonds2

About 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46112815) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46112815
Molecular FormulaC19H25ClN2O2S
Molecular Weight380.94 g/mol
Exact Mass380.13
IUPAC Name4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O2S/c1-18(2,3)12-16(23)21-10-8-19(9-11-21)22(17(24)13-25-19)15-6-4-14(20)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyQKUGHHIXRMPUMP-UHFFFAOYSA-N
XLogP4.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46112815) is 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is CC(C)(C)CC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is QKUGHHIXRMPUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2S/c1-18(2,3)12-16(23)21-10-8-19(9-11-21)22(17(24)13-25-19)15-6-4-14(20)5-7-15/h4-7H,8-13H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 380.94 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46112815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).