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

C20H19BrClN3O2S — CID 46113065

IUPACN-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C20H19BrClN3O2S/c21-14-1-5-16(6-2-14)23-19(27)24-11-9-20(10-12-24)25(18(26)13-28-20)17-7-3-15(22)4-8-17/h1-8H,9-13H2,(H,23,27)
InChIKeyDPASMXDJBFZPKQ-UHFFFAOYSA-N
MW480.82 g/mol
LogP5.21
Rot. Bonds2

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

N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 46113065) has the molecular formula C20H19BrClN3O2S and a molecular weight of 480.82 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID46113065
Molecular FormulaC20H19BrClN3O2S
Molecular Weight480.82 g/mol
Exact Mass479.01
IUPAC NameN-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C20H19BrClN3O2S/c21-14-1-5-16(6-2-14)23-19(27)24-11-9-20(10-12-24)25(18(26)13-28-20)17-7-3-15(22)4-8-17/h1-8H,9-13H2,(H,23,27)
InChIKeyDPASMXDJBFZPKQ-UHFFFAOYSA-N
XLogP5.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113142
4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113074
N-(4-cyanophenyl)-4-(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882989
4-(4-chlorophenyl)-8-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112809
N-(4-ethylphenyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882941
4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112815
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113095
N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42883197
4-(4-chlorophenyl)-8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112830
N-(4-bromophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24898115
8-(3-chlorobenzoyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113011

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 46113065) is N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccc(Br)cc1)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is DPASMXDJBFZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2S/c21-14-1-5-16(6-2-14)23-19(27)24-11-9-20(10-12-24)25(18(26)13-28-20)17-7-3-15(22)4-8-17/h1-8H,9-13H2,(H,23,27).
What are the key properties of N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 480.82 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46113065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).