(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine

C15H25N3OS — CID 129343353

IUPAC(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CN[C@@H]1CCCSC1
InChIInChI=1S/C15H25N3OS/c1-2-18-14(5-7-17-18)15-12(6-8-19-15)10-16-13-4-3-9-20-11-13/h5,7,12-13,15-16H,2-4,6,8-11H2,1H3/t12-,13+,15+/m0/s1
InChIKeyWNNKQTLOLLJXKS-GZBFAFLISA-N
MW295.45 g/mol
LogP2.47
Rot. Bonds5

About (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine

(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine (PubChem CID 129343353) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine.

Molecular Properties

Compound Name(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine
PubChem CID129343353
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CN[C@@H]1CCCSC1
InChIInChI=1S/C15H25N3OS/c1-2-18-14(5-7-17-18)15-12(6-8-19-15)10-16-13-4-3-9-20-11-13/h5,7,12-13,15-16H,2-4,6,8-11H2,1H3/t12-,13+,15+/m0/s1
InChIKeyWNNKQTLOLLJXKS-GZBFAFLISA-N
XLogP2.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine?
The IUPAC name of (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine (CID 129343353) is (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine.
What is the SMILES notation for (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine?
The canonical SMILES for (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine is CCn1nccc1[C@@H]1OCC[C@H]1CN[C@@H]1CCCSC1.
What is the InChIKey of (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine?
The InChIKey is WNNKQTLOLLJXKS-GZBFAFLISA-N. The full InChI is InChI=1S/C15H25N3OS/c1-2-18-14(5-7-17-18)15-12(6-8-19-15)10-16-13-4-3-9-20-11-13/h5,7,12-13,15-16H,2-4,6,8-11H2,1H3/t12-,13+,15+/m0/s1.
What are the key properties of (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine?
(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine has a molecular weight of 295.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine is sourced from PubChem (CID 129343353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).