[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C11H12F3N3OS — CID 114489934

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)cs1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)7-1-3-17(4-2-7)10(18)8-6-19-9(5-15)16-8/h1,6H,2-5,15H2
InChIKeyUAAFGTQNMLTVTO-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.94
Rot. Bonds2

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489934) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489934
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)cs1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)7-1-3-17(4-2-7)10(18)8-6-19-9(5-15)16-8/h1,6H,2-5,15H2
InChIKeyUAAFGTQNMLTVTO-UHFFFAOYSA-N
XLogP1.94
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489934) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is NCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is UAAFGTQNMLTVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)7-1-3-17(4-2-7)10(18)8-6-19-9(5-15)16-8/h1,6H,2-5,15H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 291.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).