(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine

C13H18N4OS — CID 128991372

IUPAC(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cscn1
InChIInChI=1S/C13H18N4OS/c1-17-5-4-14-13(17)12-11(3-2-6-18-12)15-7-10-8-19-9-16-10/h4-5,8-9,11-12,15H,2-3,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyHAFVHVFJDUAPJF-RYUDHWBXSA-N
MW278.38 g/mol
LogP1.89
Rot. Bonds4

About (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine

(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine (PubChem CID 128991372) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
PubChem CID128991372
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cscn1
InChIInChI=1S/C13H18N4OS/c1-17-5-4-14-13(17)12-11(3-2-6-18-12)15-7-10-8-19-9-16-10/h4-5,8-9,11-12,15H,2-3,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyHAFVHVFJDUAPJF-RYUDHWBXSA-N
XLogP1.89
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine?
The IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine (CID 128991372) is (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine is Cn1ccnc1[C@H]1OCCC[C@@H]1NCc1cscn1.
What is the InChIKey of (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine?
The InChIKey is HAFVHVFJDUAPJF-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-17-5-4-14-13(17)12-11(3-2-6-18-12)15-7-10-8-19-9-16-10/h4-5,8-9,11-12,15H,2-3,6-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine?
(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine has a molecular weight of 278.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine is sourced from PubChem (CID 128991372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).