1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine

C16H24N4O2S — CID 96510930

IUPAC1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine
SMILESCCn1cc([C@@H]2OCC[C@@H]2CNCc2csc(COC)n2)cn1
InChIInChI=1S/C16H24N4O2S/c1-3-20-9-13(7-18-20)16-12(4-5-22-16)6-17-8-14-11-23-15(19-14)10-21-2/h7,9,11-12,16-17H,3-6,8,10H2,1-2H3/t12-,16-/m1/s1
InChIKeyIBAVFBWSZQKYQQ-MLGOLLRUSA-N
MW336.46 g/mol
LogP2.37
Rot. Bonds8

About 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine

1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine (PubChem CID 96510930) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine
PubChem CID96510930
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine
SMILESCCn1cc([C@@H]2OCC[C@@H]2CNCc2csc(COC)n2)cn1
InChIInChI=1S/C16H24N4O2S/c1-3-20-9-13(7-18-20)16-12(4-5-22-16)6-17-8-14-11-23-15(19-14)10-21-2/h7,9,11-12,16-17H,3-6,8,10H2,1-2H3/t12-,16-/m1/s1
InChIKeyIBAVFBWSZQKYQQ-MLGOLLRUSA-N
XLogP2.37
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine (CID 96510930) is 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine is CCn1cc([C@@H]2OCC[C@@H]2CNCc2csc(COC)n2)cn1.
What is the InChIKey of 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine?
The InChIKey is IBAVFBWSZQKYQQ-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-3-20-9-13(7-18-20)16-12(4-5-22-16)6-17-8-14-11-23-15(19-14)10-21-2/h7,9,11-12,16-17H,3-6,8,10H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine?
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine has a molecular weight of 336.46 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine is sourced from PubChem (CID 96510930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).