2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole

C26H31N5OS — CID 91368307

IUPAC2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole
SMILESCc1nc2cc(OCCCN3CCN(CCc4[nH]ncc4-c4ccccc4)CC3)ccc2s1
InChIInChI=1S/C26H31N5OS/c1-20-28-25-18-22(8-9-26(25)33-20)32-17-5-11-30-13-15-31(16-14-30)12-10-24-23(19-27-29-24)21-6-3-2-4-7-21/h2-4,6-9,18-19H,5,10-17H2,1H3,(H,27,29)
InChIKeyLKNRTIYWDHFECZ-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.62
Rot. Bonds9

About 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole

2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole (PubChem CID 91368307) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole
PubChem CID91368307
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole
SMILESCc1nc2cc(OCCCN3CCN(CCc4[nH]ncc4-c4ccccc4)CC3)ccc2s1
InChIInChI=1S/C26H31N5OS/c1-20-28-25-18-22(8-9-26(25)33-20)32-17-5-11-30-13-15-31(16-14-30)12-10-24-23(19-27-29-24)21-6-3-2-4-7-21/h2-4,6-9,18-19H,5,10-17H2,1H3,(H,27,29)
InChIKeyLKNRTIYWDHFECZ-UHFFFAOYSA-N
XLogP4.62
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 69425125
2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
CID 11489435
2-methyl-5-(2-phenoxyethyl)-1,3-benzothiazole
CID 139783415
4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 70944790
5-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
CID 10180659
5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
CID 10202848
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622
5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 10137867
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
CID 155529400

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole?
The IUPAC name of 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole (CID 91368307) is 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole is Cc1nc2cc(OCCCN3CCN(CCc4[nH]ncc4-c4ccccc4)CC3)ccc2s1.
What is the InChIKey of 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole?
The InChIKey is LKNRTIYWDHFECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-20-28-25-18-22(8-9-26(25)33-20)32-17-5-11-30-13-15-31(16-14-30)12-10-24-23(19-27-29-24)21-6-3-2-4-7-21/h2-4,6-9,18-19H,5,10-17H2,1H3,(H,27,29).
What are the key properties of 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole?
2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole has a molecular weight of 461.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole is sourced from PubChem (CID 91368307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).