1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone

C19H19F3N2O4S — CID 42581907

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H19F3N2O4S/c1-12-15(17(25)24-8-6-18(7-9-24)26-10-11-27-18)29-16(23-12)13-2-4-14(5-3-13)28-19(20,21)22/h2-5H,6-11H2,1H3
InChIKeyWCAJFUSUNHWXFJ-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.00
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone (PubChem CID 42581907) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone
PubChem CID42581907
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H19F3N2O4S/c1-12-15(17(25)24-8-6-18(7-9-24)26-10-11-27-18)29-16(23-12)13-2-4-14(5-3-13)28-19(20,21)22/h2-5H,6-11H2,1H3
InChIKeyWCAJFUSUNHWXFJ-UHFFFAOYSA-N
XLogP4.00
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 55651094
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 110329554
tert-butyl N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
CID 11417719
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]methanone
CID 110341784
[2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 59457474
(2,2-dimethylmorpholin-4-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 35025276
4-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 119250782
(4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone
CID 68501078
2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 45370467
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone (CID 42581907) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone is Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone?
The InChIKey is WCAJFUSUNHWXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-12-15(17(25)24-8-6-18(7-9-24)26-10-11-27-18)29-16(23-12)13-2-4-14(5-3-13)28-19(20,21)22/h2-5H,6-11H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone has a molecular weight of 428.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 42581907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).