N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C20H21F3N4O4S2 — CID 166270653

About N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166270653) has the molecular formula C20H21F3N4O4S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166270653
• Molecular Formula: C20H21F3N4O4S2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.10
• IUPAC Name: N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(CN)ccc1NC(=O)c1cc2sc(N3CCCC3)nc2s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20N4O2S2.C2HF3O2/c1-24-13-8-11(10-19)4-5-12(13)20-16(23)14-9-15-17(25-14)21-18(26-15)22-6-2-3-7-22;3-2(4,5)1(6)7/h4-5,8-9H,2-3,6-7,10,19H2,1H3,(H,20,23);(H,6,7)
• InChIKey: DOZIVUYPAWMKRM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 166270653) is N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(CN)ccc1NC(=O)c1cc2sc(N3CCCC3)nc2s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DOZIVUYPAWMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2.C2HF3O2/c1-24-13-8-11(10-19)4-5-12(13)20-16(23)14-9-15-17(25-14)21-18(26-15)22-6-2-3-7-22;3-2(4,5)1(6)7/h4-5,8-9H,2-3,6-7,10,19H2,1H3,(H,20,23);(H,6,7).

What are the key properties of N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)-2-methoxyphenyl]-2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166270653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).