N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide

C23H26N6OS — CID 10646494

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2[nH]cnc12
InChIInChI=1S/C23H26N6OS/c30-23(18-7-5-8-19-21(18)26-16-25-19)24-10-3-4-11-28-12-14-29(15-13-28)22-17-6-1-2-9-20(17)31-27-22/h1-2,5-9,16H,3-4,10-15H2,(H,24,30)(H,25,26)
InChIKeyVFYDENPYYCCZII-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.50
Rot. Bonds7

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide (PubChem CID 10646494) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide
PubChem CID10646494
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2[nH]cnc12
InChIInChI=1S/C23H26N6OS/c30-23(18-7-5-8-19-21(18)26-16-25-19)24-10-3-4-11-28-12-14-29(15-13-28)22-17-6-1-2-9-20(17)31-27-22/h1-2,5-9,16H,3-4,10-15H2,(H,24,30)(H,25,26)
InChIKeyVFYDENPYYCCZII-UHFFFAOYSA-N
XLogP3.50
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide (CID 10646494) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide is O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2[nH]cnc12.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is VFYDENPYYCCZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c30-23(18-7-5-8-19-21(18)26-16-25-19)24-10-3-4-11-28-12-14-29(15-13-28)22-17-6-1-2-9-20(17)31-27-22/h1-2,5-9,16H,3-4,10-15H2,(H,24,30)(H,25,26).
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 10646494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).