4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 155845459

IUPAC4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-11-23-17(19-14)9-20-7-5-16-18(12-20,6-2-8-22-16)13-21-10-15-3-4-15;3-2(4,5)1(6)7/h11,15-16H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyRHSTXFNLRBEOTF-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.88
Rot. Bonds6

About 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155845459) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155845459
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-11-23-17(19-14)9-20-7-5-16-18(12-20,6-2-8-22-16)13-21-10-15-3-4-15;3-2(4,5)1(6)7/h11,15-16H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyRHSTXFNLRBEOTF-UHFFFAOYSA-N
XLogP3.88
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;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

3-(Cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744651
(4aS,8R,8aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021489
(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021578
N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155824087
6-(cyclopropylmethyl)-4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155828335
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828354
1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155837030
6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155837202
5-(Methoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155849291
1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155863117
4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155863259
4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171672589

Frequently Asked Questions

What is the IUPAC name of 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155845459) is 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is RHSTXFNLRBEOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-14-11-23-17(19-14)9-20-7-5-16-18(12-20,6-2-8-22-16)13-21-10-15-3-4-15;3-2(4,5)1(6)7/h11,15-16H,2-10,12-13H2,1H3;(H,6,7).
What are the key properties of 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).