N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C18H24BrN3O2S — CID 3578763

IUPACN-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)C(=O)N1CCSC12CCN(C(=O)Nc1cccc(Br)c1)CC2
InChIInChI=1S/C18H24BrN3O2S/c1-13(2)16(23)22-10-11-25-18(22)6-8-21(9-7-18)17(24)20-15-5-3-4-14(19)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,20,24)
InChIKeyQRRQMDDBICXTHM-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.00
Rot. Bonds2

About N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3578763) has the molecular formula C18H24BrN3O2S and a molecular weight of 426.38 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3578763
Molecular FormulaC18H24BrN3O2S
Molecular Weight426.38 g/mol
Exact Mass425.08
IUPAC NameN-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)C(=O)N1CCSC12CCN(C(=O)Nc1cccc(Br)c1)CC2
InChIInChI=1S/C18H24BrN3O2S/c1-13(2)16(23)22-10-11-25-18(22)6-8-21(9-7-18)17(24)20-15-5-3-4-14(19)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,20,24)
InChIKeyQRRQMDDBICXTHM-UHFFFAOYSA-N
XLogP4.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxyphenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3943225
N-(3,4-difluorophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3928426
N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773856
N-(2,4-dimethylphenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774063
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5031909
N-(3-ethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3987468
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3640968
8-N-(3-bromophenyl)-3-N-(2-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42775676
N-(3-bromophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31693337
N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4237278
N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4680559

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3578763) is N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CC(C)C(=O)N1CCSC12CCN(C(=O)Nc1cccc(Br)c1)CC2.
What is the InChIKey of N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is QRRQMDDBICXTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2S/c1-13(2)16(23)22-10-11-25-18(22)6-8-21(9-7-18)17(24)20-15-5-3-4-14(19)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,20,24).
What are the key properties of N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 426.38 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3578763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).