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

C22H24BrN3O3S — CID 42773856

IUPACN-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc(Br)c2)CC3)cc1
InChIInChI=1S/C22H24BrN3O3S/c1-29-19-7-5-16(6-8-19)20(27)26-13-14-30-22(26)9-11-25(12-10-22)21(28)24-18-4-2-3-17(23)15-18/h2-8,15H,9-14H2,1H3,(H,24,28)
InChIKeyXHZKWFWUJZUISM-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.67
Rot. Bonds3

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

N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 42773856) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID42773856
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC NameN-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc(Br)c2)CC3)cc1
InChIInChI=1S/C22H24BrN3O3S/c1-29-19-7-5-16(6-8-19)20(27)26-13-14-30-22(26)9-11-25(12-10-22)21(28)24-18-4-2-3-17(23)15-18/h2-8,15H,9-14H2,1H3,(H,24,28)
InChIKeyXHZKWFWUJZUISM-UHFFFAOYSA-N
XLogP4.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3929689
N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3578763
4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3955858
N-(3-methoxyphenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3943225
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
4-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773878
4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5031909
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
4-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3876962
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3956724
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439300

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 42773856) is N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is COc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc(Br)c2)CC3)cc1.
What is the InChIKey of N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is XHZKWFWUJZUISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-29-19-7-5-16(6-8-19)20(27)26-13-14-30-22(26)9-11-25(12-10-22)21(28)24-18-4-2-3-17(23)15-18/h2-8,15H,9-14H2,1H3,(H,24,28).
What are the key properties of N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 490.42 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42773856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).