N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 155824291

IUPACN-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)C2CCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-12-16(24-11-19-12)10-21-8-14-6-3-7-23-17(14)15(9-21)20-18(22)13-4-2-5-13;3-2(4,5)1(6)7/h11,13-15,17H,2-10H2,1H3,(H,20,22);(H,6,7)/t14-,15+,17-;/m0./s1
InChIKeyGOUIGNQMAIVJOT-DYWLMRBWSA-N
MW463.52 g/mol
LogP2.98
Rot. Bonds4

About N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824291) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824291
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC NameN-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)C2CCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-12-16(24-11-19-12)10-21-8-14-6-3-7-23-17(14)15(9-21)20-18(22)13-4-2-5-13;3-2(4,5)1(6)7/h11,13-15,17H,2-10H2,1H3,(H,20,22);(H,6,7)/t14-,15+,17-;/m0./s1
InChIKeyGOUIGNQMAIVJOT-DYWLMRBWSA-N
XLogP2.98
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(4aS,8R,8aS)-6-[(2-methyl-1,3-thiazol-4-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 127021406
(4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-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 127021645
N-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide
CID 134689418
N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155823667
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824065
(4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824203
2-methyl-N-[9-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155834483
(4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155836778
1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-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 155837092
[(4R,4aS,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838663
(4R,4aR,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155848592
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-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 155855715

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 155824291) is N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)C2CCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GOUIGNQMAIVJOT-DYWLMRBWSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-12-16(24-11-19-12)10-21-8-14-6-3-7-23-17(14)15(9-21)20-18(22)13-4-2-5-13;3-2(4,5)1(6)7/h11,13-15,17H,2-10H2,1H3,(H,20,22);(H,6,7)/t14-,15+,17-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).