N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide

C19H21F3N4O2S — CID 55489173

About N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide

N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide (PubChem CID 55489173) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide
• PubChem CID: 55489173
• Molecular Formula: C19H21F3N4O2S
• Molecular Weight: 426.46 g/mol
• Exact Mass: 426.13
• IUPAC Name: N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide
• SMILES: CC(NC(=O)c1cccs1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C19H21F3N4O2S/c1-13(24-17(27)15-4-2-11-29-15)18(28)26-8-3-7-25(9-10-26)16-6-5-14(12-23-16)19(20,21)22/h2,4-6,11-13H,3,7-10H2,1H3,(H,24,27)
• InChIKey: PKHCDLOPSBQBDT-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide (CID 55489173) is N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1cccs1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide?

The InChIKey is PKHCDLOPSBQBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-13(24-17(27)15-4-2-11-29-15)18(28)26-8-3-7-25(9-10-26)16-6-5-14(12-23-16)19(20,21)22/h2,4-6,11-13H,3,7-10H2,1H3,(H,24,27).

What are the key properties of N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide?

N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55489173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).