(2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid

C19H21N3O3S — CID 97202421

About (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid

(2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 97202421) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
• PubChem CID: 97202421
• Molecular Formula: C19H21N3O3S
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.13
• IUPAC Name: (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
• SMILES: Cc1nc(CN2CCN([C@H](C(=O)O)c3cc4ccccc4o3)CC2)cs1
• InChI: InChI=1S/C19H21N3O3S/c1-13-20-15(12-26-13)11-21-6-8-22(9-7-21)18(19(23)24)17-10-14-4-2-3-5-16(14)25-17/h2-5,10,12,18H,6-9,11H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: LVHVYYJGJMVPIY-SFHVURJKSA-N
• XLogP: 3.14
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?

The IUPAC name of (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid (CID 97202421) is (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid is Cc1nc(CN2CCN([C@H](C(=O)O)c3cc4ccccc4o3)CC2)cs1.

What is the InChIKey of (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?

The InChIKey is LVHVYYJGJMVPIY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-20-15(12-26-13)11-21-6-8-22(9-7-21)18(19(23)24)17-10-14-4-2-3-5-16(14)25-17/h2-5,10,12,18H,6-9,11H2,1H3,(H,23,24)/t18-/m0/s1.

What are the key properties of (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?

(2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 371.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-benzofuran-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 97202421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).