[2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

C15H23N3O2S — CID 163929670

IUPAC[2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC=C(NCC(C)(C)O)c1nc(C(=O)N2CCC[C@@H]2C)cs1
InChIInChI=1S/C15H23N3O2S/c1-10-6-5-7-18(10)14(19)12-8-21-13(17-12)11(2)16-9-15(3,4)20/h8,10,16,20H,2,5-7,9H2,1,3-4H3/t10-/m0/s1
InChIKeyRHPXYHAEDKADIQ-JTQLQIEISA-N
MW309.44 g/mol
LogP2.10
Rot. Bonds5

About [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

[2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 163929670) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID163929670
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name[2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC=C(NCC(C)(C)O)c1nc(C(=O)N2CCC[C@@H]2C)cs1
InChIInChI=1S/C15H23N3O2S/c1-10-6-5-7-18(10)14(19)12-8-21-13(17-12)11(2)16-9-15(3,4)20/h8,10,16,20H,2,5-7,9H2,1,3-4H3/t10-/m0/s1
InChIKeyRHPXYHAEDKADIQ-JTQLQIEISA-N
XLogP2.10
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 163929670) is [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is C=C(NCC(C)(C)O)c1nc(C(=O)N2CCC[C@@H]2C)cs1.
What is the InChIKey of [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is RHPXYHAEDKADIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-6-5-7-18(10)14(19)12-8-21-13(17-12)11(2)16-9-15(3,4)20/h8,10,16,20H,2,5-7,9H2,1,3-4H3/t10-/m0/s1.
What are the key properties of [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
[2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 309.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 163929670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).