1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

C15H22N4OS — CID 128976192

IUPAC1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CNCc1scnc1C
InChIInChI=1S/C15H22N4OS/c1-3-19-13(4-6-18-19)15-12(5-7-20-15)8-16-9-14-11(2)17-10-21-14/h4,6,10,12,15-16H,3,5,7-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyBFHKIFJLPWBOLW-SWLSCSKDSA-N
MW306.44 g/mol
LogP2.54
Rot. Bonds6

About 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 128976192) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID128976192
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CNCc1scnc1C
InChIInChI=1S/C15H22N4OS/c1-3-19-13(4-6-18-19)15-12(5-7-20-15)8-16-9-14-11(2)17-10-21-14/h4,6,10,12,15-16H,3,5,7-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyBFHKIFJLPWBOLW-SWLSCSKDSA-N
XLogP2.54
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 128976192) is 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is CCn1nccc1[C@@H]1OCC[C@H]1CNCc1scnc1C.
What is the InChIKey of 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is BFHKIFJLPWBOLW-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-3-19-13(4-6-18-19)15-12(5-7-20-15)8-16-9-14-11(2)17-10-21-14/h4,6,10,12,15-16H,3,5,7-9H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 306.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 128976192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).