2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H34ClFN4O3S — CID 166095133

IUPAC2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCN1c2c(cccc2C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)SC1(C)c1ccc(Cl)cc1F
InChIInChI=1S/C33H34ClFN4O3S/c1-33(25-8-7-22(34)17-26(25)35)37(2)31-24(4-3-5-29(31)43-33)20-10-13-38(14-11-20)19-30-36-27-9-6-21(32(40)41)16-28(27)39(30)18-23-12-15-42-23/h3-9,16-17,20,23H,10-15,18-19H2,1-2H3,(H,40,41)/t23-,33?/m0/s1
InChIKeyYEKYIBYSRSUPGO-SBYCOZGSSA-N
MW621.18 g/mol
LogP7.11
Rot. Bonds7

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166095133) has the molecular formula C33H34ClFN4O3S and a molecular weight of 621.18 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID166095133
Molecular FormulaC33H34ClFN4O3S
Molecular Weight621.18 g/mol
Exact Mass620.20
IUPAC Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCN1c2c(cccc2C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)SC1(C)c1ccc(Cl)cc1F
InChIInChI=1S/C33H34ClFN4O3S/c1-33(25-8-7-22(34)17-26(25)35)37(2)31-24(4-3-5-29(31)43-33)20-10-13-38(14-11-20)19-30-36-27-9-6-21(32(40)41)16-28(27)39(30)18-23-12-15-42-23/h3-9,16-17,20,23H,10-15,18-19H2,1-2H3,(H,40,41)/t23-,33?/m0/s1
InChIKeyYEKYIBYSRSUPGO-SBYCOZGSSA-N
XLogP7.11
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166095133) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CN1c2c(cccc2C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)SC1(C)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is YEKYIBYSRSUPGO-SBYCOZGSSA-N. The full InChI is InChI=1S/C33H34ClFN4O3S/c1-33(25-8-7-22(34)17-26(25)35)37(2)31-24(4-3-5-29(31)43-33)20-10-13-38(14-11-20)19-30-36-27-9-6-21(32(40)41)16-28(27)39(30)18-23-12-15-42-23/h3-9,16-17,20,23H,10-15,18-19H2,1-2H3,(H,40,41)/t23-,33?/m0/s1.
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 621.18 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2,3-dimethyl-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).