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

C23H26FN3O2S — CID 42773855

IUPACN-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H26FN3O2S/c1-2-17-4-3-5-20(16-17)25-22(29)26-12-10-23(11-13-26)27(14-15-30-23)21(28)18-6-8-19(24)9-7-18/h3-9,16H,2,10-15H2,1H3,(H,25,29)
InChIKeyDPPPJOVNBGMUOR-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.60
Rot. Bonds3

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

N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 42773855) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID42773855
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC NameN-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H26FN3O2S/c1-2-17-4-3-5-20(16-17)25-22(29)26-12-10-23(11-13-26)27(14-15-30-23)21(28)18-6-8-19(24)9-7-18/h3-9,16H,2,10-15H2,1H3,(H,25,29)
InChIKeyDPPPJOVNBGMUOR-UHFFFAOYSA-N
XLogP4.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3987468
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
N-(4-ethylphenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3391002
4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5031909
4-[2-(4-chlorophenoxy)acetyl]-N-(3-ethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351933
N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773856
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
N-(4-ethylphenyl)-4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4000989
4-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3876962
N-(2,4-difluorophenyl)-4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351880
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953
4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3881724

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 42773855) is N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is DPPPJOVNBGMUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-2-17-4-3-5-20(16-17)25-22(29)26-12-10-23(11-13-26)27(14-15-30-23)21(28)18-6-8-19(24)9-7-18/h3-9,16H,2,10-15H2,1H3,(H,25,29).
What are the key properties of N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42773855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).