2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide

C17H21F3N8OS2 — CID 174328768

About 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide

2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 174328768) has the molecular formula C17H21F3N8OS2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 174328768
• Molecular Formula: C17H21F3N8OS2
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CN/C=C(\N)SN1CCC(Nc2ncc(C(F)(F)F)c(-c3nc(C(N)=O)cs3)n2)CC1
• InChI: InChI=1S/C17H21F3N8OS2/c1-23-7-12(21)31-28-4-2-9(3-5-28)25-16-24-6-10(17(18,19)20)13(27-16)15-26-11(8-30-15)14(22)29/h6-9,23H,2-5,21H2,1H3,(H2,22,29)(H,24,25,27)/b12-7+
• InChIKey: QNARZTMIFFEFJH-KPKJPENVSA-N
• XLogP: 2.22
• TPSA: 135.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (CID 174328768) is 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is CN/C=C(\N)SN1CCC(Nc2ncc(C(F)(F)F)c(-c3nc(C(N)=O)cs3)n2)CC1.

What is the InChIKey of 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is QNARZTMIFFEFJH-KPKJPENVSA-N. The full InChI is InChI=1S/C17H21F3N8OS2/c1-23-7-12(21)31-28-4-2-9(3-5-28)25-16-24-6-10(17(18,19)20)13(27-16)15-26-11(8-30-15)14(22)29/h6-9,23H,2-5,21H2,1H3,(H2,22,29)(H,24,25,27)/b12-7+.

What are the key properties of 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?

2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[(E)-1-amino-2-(methylamino)ethenyl]sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 174328768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).