methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C30H30ClN5O4S — CID 174334682

About methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 174334682) has the molecular formula C30H30ClN5O4S and a molecular weight of 592.12 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 174334682
• Molecular Formula: C30H30ClN5O4S
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.17
• IUPAC Name: methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5sc(C#N)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H30ClN5O4S/c1-38-30(37)20-5-6-25-26(13-20)36(16-21-9-12-39-21)28(33-25)17-35-10-7-19(8-11-35)24-3-2-4-29(34-24)40-18-27-23(31)14-22(15-32)41-27/h2-6,13-14,19,21H,7-12,16-18H2,1H3/t21-/m0/s1
• InChIKey: FPQNUZVOZGKFAD-NRFANRHFSA-N
• XLogP: 5.55
• TPSA: 102.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 174334682) is methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5sc(C#N)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is FPQNUZVOZGKFAD-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30ClN5O4S/c1-38-30(37)20-5-6-25-26(13-20)36(16-21-9-12-39-21)28(33-25)17-35-10-7-19(8-11-35)24-3-2-4-29(34-24)40-18-27-23(31)14-22(15-32)41-27/h2-6,13-14,19,21H,7-12,16-18H2,1H3/t21-/m0/s1.

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

methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 592.12 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 174334682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).