9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

C21H26FN3O3S — CID 155880232

IUPAC9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCc1nc(C)c(CN2CCOC3(COC(C(=O)NCc4ccc(F)cc4)C3)C2)s1
InChIInChI=1S/C21H26FN3O3S/c1-14-19(29-15(2)24-14)11-25-7-8-28-21(12-25)9-18(27-13-21)20(26)23-10-16-3-5-17(22)6-4-16/h3-6,18H,7-13H2,1-2H3,(H,23,26)
InChIKeyAWMKVZZUIQJASI-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.58
Rot. Bonds5

About 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (PubChem CID 155880232) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
PubChem CID155880232
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCc1nc(C)c(CN2CCOC3(COC(C(=O)NCc4ccc(F)cc4)C3)C2)s1
InChIInChI=1S/C21H26FN3O3S/c1-14-19(29-15(2)24-14)11-25-7-8-28-21(12-25)9-18(27-13-21)20(26)23-10-16-3-5-17(22)6-4-16/h3-6,18H,7-13H2,1-2H3,(H,23,26)
InChIKeyAWMKVZZUIQJASI-UHFFFAOYSA-N
XLogP2.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155880236
N-[(4-fluorophenyl)methyl]-9-[[3-(trifluoromethyl)phenyl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155874837
N-[(3,5-difluorophenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682721
9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682613
N-(1,2-oxazol-3-ylmethyl)-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682697
5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997244
N-cyclohexyl-9-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155874996
N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682731
N-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methyl]oxolane-2-carboxamide
CID 110645386
5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997250
1-acetyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 121122731
N-[[4-(4-fluorophenoxy)phenyl]methyl]oxirane-2-carboxamide
CID 154880178

Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (CID 155880232) is 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is Cc1nc(C)c(CN2CCOC3(COC(C(=O)NCc4ccc(F)cc4)C3)C2)s1.
What is the InChIKey of 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is AWMKVZZUIQJASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-14-19(29-15(2)24-14)11-25-7-8-28-21(12-25)9-18(27-13-21)20(26)23-10-16-3-5-17(22)6-4-16/h3-6,18H,7-13H2,1-2H3,(H,23,26).
What are the key properties of 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 155880232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).