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

C30H33N5O4S — CID 164708953

About 2-[[4-[6-[(4-cyclopropyl-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-[(4-cyclopropyl-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164708953) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyclopropyl-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-[(4-cyclopropyl-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164708953
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[[4-[6-[(4-cyclopropyl-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(OCc5nc(C6CC6)cs5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H33N5O4S/c36-30(37)21-6-7-24-26(14-21)35(15-22-10-13-38-22)27(31-24)16-34-11-8-20(9-12-34)23-2-1-3-28(32-23)39-17-29-33-25(18-40-29)19-4-5-19/h1-3,6-7,14,18-20,22H,4-5,8-13,15-17H2,(H,36,37)/t22-/m0/s1
• InChIKey: HOKWMLLALRFHSQ-QFIPXVFZSA-N
• XLogP: 5.21
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyclopropyl-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-[(4-cyclopropyl-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164708953) is 2-[[4-[6-[(4-cyclopropyl-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-[(4-cyclopropyl-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-[(4-cyclopropyl-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(OCc5nc(C6CC6)cs5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-cyclopropyl-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 HOKWMLLALRFHSQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33N5O4S/c36-30(37)21-6-7-24-26(14-21)35(15-22-10-13-38-22)27(31-24)16-34-11-8-20(9-12-34)23-2-1-3-28(32-23)39-17-29-33-25(18-40-29)19-4-5-19/h1-3,6-7,14,18-20,22H,4-5,8-13,15-17H2,(H,36,37)/t22-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-cyclopropyl-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-[(4-cyclopropyl-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 559.69 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyclopropyl-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 164708953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).