2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C27H28ClN5O4S — CID 162737686

About 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737686) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737686
• Molecular Formula: C27H28ClN5O4S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.16
• IUPAC Name: 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ncc(Cl)s5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C27H28ClN5O4S/c28-23-13-29-26(38-23)16-37-25-3-1-2-20(31-25)17-6-9-32(10-7-17)15-24-30-21-5-4-18(27(34)35)12-22(21)33(24)14-19-8-11-36-19/h1-5,12-13,17,19H,6-11,14-16H2,(H,34,35)/t19-/m0/s1
• InChIKey: KAYDFYBEOSECIP-IBGZPJMESA-N
• XLogP: 4.99
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737686) is 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ncc(Cl)s5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is KAYDFYBEOSECIP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28ClN5O4S/c28-23-13-29-26(38-23)16-37-25-3-1-2-20(31-25)17-6-9-32(10-7-17)15-24-30-21-5-4-18(27(34)35)12-22(21)33(24)14-19-8-11-36-19/h1-5,12-13,17,19H,6-11,14-16H2,(H,34,35)/t19-/m0/s1.

What are the key properties of 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 554.07 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).