N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide

C25H25N5O2S — CID 117084547

IUPACN-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(N3CCN(c4ccccn4)CC3)sc2c1
InChIInChI=1S/C25H25N5O2S/c31-24(27-12-17-32-20-6-2-1-3-7-20)19-9-10-21-22(18-19)33-25(28-21)30-15-13-29(14-16-30)23-8-4-5-11-26-23/h1-11,18H,12-17H2,(H,27,31)
InChIKeyDKTHIHJODUZNAU-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.83
Rot. Bonds7

About N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide

N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 117084547) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID117084547
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(N3CCN(c4ccccn4)CC3)sc2c1
InChIInChI=1S/C25H25N5O2S/c31-24(27-12-17-32-20-6-2-1-3-7-20)19-9-10-21-22(18-19)33-25(28-21)30-15-13-29(14-16-30)23-8-4-5-11-26-23/h1-11,18H,12-17H2,(H,27,31)
InChIKeyDKTHIHJODUZNAU-UHFFFAOYSA-N
XLogP3.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.83
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 N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide (CID 117084547) is N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide is O=C(NCCOc1ccccc1)c1ccc2nc(N3CCN(c4ccccn4)CC3)sc2c1.
What is the InChIKey of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is DKTHIHJODUZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-24(27-12-17-32-20-6-2-1-3-7-20)19-9-10-21-22(18-19)33-25(28-21)30-15-13-29(14-16-30)23-8-4-5-11-26-23/h1-11,18H,12-17H2,(H,27,31).
What are the key properties of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide?
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117084547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).