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

C20H29F3N2O4S — CID 155828335

IUPAC6-(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
SMILESCc1nc(COCC23CCCOC2CCN(CC2CC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-19-16(11-23-14)10-21-13-18-6-2-8-22-17(18)5-7-20(12-18)9-15-3-4-15;3-2(4,5)1(6)7/h11,15,17H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyHECGWPDDCRTXRU-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.88
Rot. Bonds6

About 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

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 (PubChem CID 155828335) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID155828335
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name6-(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
SMILESCc1nc(COCC23CCCOC2CCN(CC2CC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-19-16(11-23-14)10-21-13-18-6-2-8-22-17(18)5-7-20(12-18)9-15-3-4-15;3-2(4,5)1(6)7/h11,15,17H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyHECGWPDDCRTXRU-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(COCC23CCCOC2CCN(CC2CC2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HECGWPDDCRTXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-14-19-16(11-23-14)10-21-13-18-6-2-8-22-17(18)5-7-20(12-18)9-15-3-4-15;3-2(4,5)1(6)7/h11,15,17H,2-10,12-13H2,1H3;(H,6,7).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 155828335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).