(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C21H30F3N3O4S — CID 155868172

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCCC2)C3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2S.C2HF3O2/c1-14-17(25-15(2)20-14)18(23)22-9-5-19(6-10-22)11-16(24-13-19)12-21-7-3-4-8-21;3-2(4,5)1(6)7/h16H,3-13H2,1-2H3;(H,6,7)
InChIKeyXGXVAFZGJYSYPR-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.50
Rot. Bonds3

About (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155868172) has the molecular formula C21H30F3N3O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155868172
Molecular FormulaC21H30F3N3O4S
Molecular Weight477.55 g/mol
Exact Mass477.19
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCCC2)C3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2S.C2HF3O2/c1-14-17(25-15(2)20-14)18(23)22-9-5-19(6-10-22)11-16(24-13-19)12-21-7-3-4-8-21;3-2(4,5)1(6)7/h16H,3-13H2,1-2H3;(H,6,7)
InChIKeyXGXVAFZGJYSYPR-UHFFFAOYSA-N
XLogP3.50
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid 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

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867720
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155868400
8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664420
[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155867965
[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155868036
(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97146396
methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 155867082
2-[(2S)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 124515375
cyclopentyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 36515172
cyclopropyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 32890593
[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110676615
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]methanone
CID 155990994

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155868172) is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCCC2)C3)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XGXVAFZGJYSYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.C2HF3O2/c1-14-17(25-15(2)20-14)18(23)22-9-5-19(6-10-22)11-16(24-13-19)12-21-7-3-4-8-21;3-2(4,5)1(6)7/h16H,3-13H2,1-2H3;(H,6,7).
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.55 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).