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

C16H24N4OS — CID 96997103

IUPAC1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCCc1nc(CNC[C@@H]2CCO[C@@H]2c2cnn(CC)c2)cs1
InChIInChI=1S/C16H24N4OS/c1-3-15-19-14(11-22-15)9-17-7-12-5-6-21-16(12)13-8-18-20(4-2)10-13/h8,10-12,16-17H,3-7,9H2,1-2H3/t12-,16-/m0/s1
InChIKeyLZXBLZMYHVVPJP-LRDDRELGSA-N
MW320.46 g/mol
LogP2.79
Rot. Bonds7

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

1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 96997103) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID96997103
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCCc1nc(CNC[C@@H]2CCO[C@@H]2c2cnn(CC)c2)cs1
InChIInChI=1S/C16H24N4OS/c1-3-15-19-14(11-22-15)9-17-7-12-5-6-21-16(12)13-8-18-20(4-2)10-13/h8,10-12,16-17H,3-7,9H2,1-2H3/t12-,16-/m0/s1
InChIKeyLZXBLZMYHVVPJP-LRDDRELGSA-N
XLogP2.79
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine (CID 96997103) is 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine is CCc1nc(CNC[C@@H]2CCO[C@@H]2c2cnn(CC)c2)cs1.
What is the InChIKey of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is LZXBLZMYHVVPJP-LRDDRELGSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-3-15-19-14(11-22-15)9-17-7-12-5-6-21-16(12)13-8-18-20(4-2)10-13/h8,10-12,16-17H,3-7,9H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine?
1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 320.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 96997103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).