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

C20H29F3N2O4S — CID 155835132

IUPAC4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2OCCCC2(COCC2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-16(23-13-19-14)9-20-7-5-17-18(11-20,6-2-8-22-17)12-21-10-15-3-4-15;3-2(4,5)1(6)7/h13,15,17H,2-12H2,1H3;(H,6,7)
InChIKeyKUGBATODGSNDJQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.88
Rot. Bonds6

About 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-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-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155835132) 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-5-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-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155835132
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2OCCCC2(COCC2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-16(23-13-19-14)9-20-7-5-17-18(11-20,6-2-8-22-17)12-21-10-15-3-4-15;3-2(4,5)1(6)7/h13,15,17H,2-12H2,1H3;(H,6,7)
InChIKeyKUGBATODGSNDJQ-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

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Frequently Asked Questions

What is the IUPAC name of 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-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-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155835132) is 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-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-5-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-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCC2OCCCC2(COCC2CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is KUGBATODGSNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-14-16(23-13-19-14)9-20-7-5-17-18(11-20,6-2-8-22-17)12-21-10-15-3-4-15;3-2(4,5)1(6)7/h13,15,17H,2-12H2,1H3;(H,6,7).
What are the key properties of 4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-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-5-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-5-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 155835132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).