2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C21H14ClF3N4O2S2 — CID 77453971

About 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 77453971) has the molecular formula C21H14ClF3N4O2S2 and a molecular weight of 510.95 g/mol. Its IUPAC name is 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 77453971
• Molecular Formula: C21H14ClF3N4O2S2
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.02
• IUPAC Name: 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ccc2sccc2c1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C21H14ClF3N4O2S2/c1-10(28-18(30)12-2-3-15-11(6-12)4-5-32-15)20-27-9-16(33-20)19(31)29-17-7-13(21(23,24)25)14(22)8-26-17/h2-10H,1H3,(H,28,30)(H,26,29,31)
• InChIKey: ZOBHHNMPROEACD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 77453971) is 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ccc2sccc2c1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is ZOBHHNMPROEACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S2/c1-10(28-18(30)12-2-3-15-11(6-12)4-5-32-15)20-27-9-16(33-20)19(31)29-17-7-13(21(23,24)25)14(22)8-26-17/h2-10H,1H3,(H,28,30)(H,26,29,31).

What are the key properties of 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 510.95 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 77453971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).