2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

C29H33Cl2N5O4S — CID 167661357

About 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (PubChem CID 167661357) has the molecular formula C29H33Cl2N5O4S and a molecular weight of 618.59 g/mol. Its IUPAC name is 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• PubChem CID: 167661357
• Molecular Formula: C29H33Cl2N5O4S
• Molecular Weight: 618.59 g/mol
• Exact Mass: 617.16
• IUPAC Name: 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Cn4ccc(COc5ccc(Cl)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1.S
• InChI: InChI=1S/C29H31Cl2N5O4.H2S/c30-21-2-4-27(24(31)14-21)40-18-22-7-11-35(33-22)15-19-5-9-34(10-6-19)17-28-32-25-3-1-20(29(37)38)13-26(25)36(28)16-23-8-12-39-23;/h1-4,7,11,13-14,19,23H,5-6,8-10,12,15-18H2,(H,37,38);1H2/t23-;/m0./s1
• InChIKey: RZUCGMGHEZUPAT-BQAIUKQQSA-N
• XLogP: 5.63
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The IUPAC name of 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (CID 167661357) is 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

What is the SMILES notation for 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The canonical SMILES for 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is O=C(O)c1ccc2nc(CN3CCC(Cn4ccc(COc5ccc(Cl)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1.S.

What is the InChIKey of 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The InChIKey is RZUCGMGHEZUPAT-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H31Cl2N5O4.H2S/c30-21-2-4-27(24(31)14-21)40-18-22-7-11-35(33-22)15-19-5-9-34(10-6-19)17-28-32-25-3-1-20(29(37)38)13-26(25)36(28)16-23-8-12-39-23;/h1-4,7,11,13-14,19,23H,5-6,8-10,12,15-18H2,(H,37,38);1H2/t23-;/m0./s1.

What are the key properties of 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane has a molecular weight of 618.59 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is sourced from PubChem (CID 167661357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).