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

C22H29N3O3S — CID 155880236

IUPAC9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CC3(CO2)CN(Cc2sc(C)nc2C)CCO3)cc1
InChIInChI=1S/C22H29N3O3S/c1-15-4-6-18(7-5-15)11-23-21(26)19-10-22(14-27-19)13-25(8-9-28-22)12-20-16(2)24-17(3)29-20/h4-7,19H,8-14H2,1-3H3,(H,23,26)
InChIKeyCCHPLGZYOZXJSR-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.74
Rot. Bonds5

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

9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (PubChem CID 155880236) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)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-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
PubChem CID155880236
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CC3(CO2)CN(Cc2sc(C)nc2C)CCO3)cc1
InChIInChI=1S/C22H29N3O3S/c1-15-4-6-18(7-5-15)11-23-21(26)19-10-22(14-27-19)13-25(8-9-28-22)12-20-16(2)24-17(3)29-20/h4-7,19H,8-14H2,1-3H3,(H,23,26)
InChIKeyCCHPLGZYOZXJSR-UHFFFAOYSA-N
XLogP2.74
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.74
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-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155880232
9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682613
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
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-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997250
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-[(4-methylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxamide
CID 128783740
1-[9-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxamide
CID 155880283
1-acetyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 121122731
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646

Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)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-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (CID 155880236) is 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is Cc1ccc(CNC(=O)C2CC3(CO2)CN(Cc2sc(C)nc2C)CCO3)cc1.
What is the InChIKey of 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is CCHPLGZYOZXJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-4-6-18(7-5-15)11-23-21(26)19-10-22(14-27-19)13-25(8-9-28-22)12-20-16(2)24-17(3)29-20/h4-7,19H,8-14H2,1-3H3,(H,23,26).
What are the key properties of 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 2.74, 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-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 155880236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).