(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C24H30FN3O3S — CID 69425125

IUPAC(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OC([C@@H](C)O)N3CCN(CCCOc4ccc(F)cc4)CC3)ccc2s1
InChIInChI=1S/C24H30FN3O3S/c1-17(29)24(31-21-8-9-23-22(16-21)26-18(2)32-23)28-13-11-27(12-14-28)10-3-15-30-20-6-4-19(25)5-7-20/h4-9,16-17,24,29H,3,10-15H2,1-2H3/t17-,24?/m1/s1
InChIKeyIECJDVAJPONOQM-BPNWFJGMSA-N
MW459.59 g/mol
LogP3.92
Rot. Bonds9

About (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 69425125) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
PubChem CID69425125
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Name(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OC([C@@H](C)O)N3CCN(CCCOc4ccc(F)cc4)CC3)ccc2s1
InChIInChI=1S/C24H30FN3O3S/c1-17(29)24(31-21-8-9-23-22(16-21)26-18(2)32-23)28-13-11-27(12-14-28)10-3-15-30-20-6-4-19(25)5-7-20/h4-9,16-17,24,29H,3,10-15H2,1-2H3/t17-,24?/m1/s1
InChIKeyIECJDVAJPONOQM-BPNWFJGMSA-N
XLogP3.92
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.92
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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Related Compounds

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
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol
CID 69427447
5-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
CID 10180659
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
5-[5-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole
CID 10182471
[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid
CID 87824752
5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 10137867
2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole
CID 91368307
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
1-[1-(4-fluorophenyl)-2-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
CID 44528908
methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 69425125) is (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OC([C@@H](C)O)N3CCN(CCCOc4ccc(F)cc4)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The InChIKey is IECJDVAJPONOQM-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-17(29)24(31-21-8-9-23-22(16-21)26-18(2)32-23)28-13-11-27(12-14-28)10-3-15-30-20-6-4-19(25)5-7-20/h4-9,16-17,24,29H,3,10-15H2,1-2H3/t17-,24?/m1/s1.
What are the key properties of (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 459.59 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 69425125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).