methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

C30H32N4O2S — CID 58217269

IUPACmethyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(NCCCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C30H32N4O2S/c1-3-4-8-19-34-26-17-16-22(29(35)36-2)20-25(26)32-28(34)23-14-9-15-24-27(23)37-30(33-24)31-18-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3,(H,31,33)
InChIKeyYHMGNLABGTUDRG-UHFFFAOYSA-N
MW512.68 g/mol
LogP7.33
Rot. Bonds11

About methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217269) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217269
Molecular FormulaC30H32N4O2S
Molecular Weight512.68 g/mol
Exact Mass512.22
IUPAC Namemethyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(NCCCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C30H32N4O2S/c1-3-4-8-19-34-26-17-16-22(29(35)36-2)20-25(26)32-28(34)23-14-9-15-24-27(23)37-30(33-24)31-18-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3,(H,31,33)
InChIKeyYHMGNLABGTUDRG-UHFFFAOYSA-N
XLogP7.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 58217269) is methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is CCCCCn1c(-c2cccc3nc(NCCCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is YHMGNLABGTUDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-3-4-8-19-34-26-17-16-22(29(35)36-2)20-25(26)32-28(34)23-14-9-15-24-27(23)37-30(33-24)31-18-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3,(H,31,33).
What are the key properties of methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).