N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine

C23H28FN3OS — CID 14575957

IUPACN-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCCOc3ccc(F)cc3)CC2)sc2ccccc21
InChIInChI=1S/C23H28FN3OS/c1-26-21-6-2-3-7-22(21)29-23(26)25-19-12-15-27(16-13-19)14-4-5-17-28-20-10-8-18(24)9-11-20/h2-3,6-11,19H,4-5,12-17H2,1H3/b25-23-
InChIKeySJSJBAMCFZKQPI-BZZOAKBMSA-N
MW413.56 g/mol
LogP4.60
Rot. Bonds7

About N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine

N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 14575957) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID14575957
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCCOc3ccc(F)cc3)CC2)sc2ccccc21
InChIInChI=1S/C23H28FN3OS/c1-26-21-6-2-3-7-22(21)29-23(26)25-19-12-15-27(16-13-19)14-4-5-17-28-20-10-8-18(24)9-11-20/h2-3,6-11,19H,4-5,12-17H2,1H3/b25-23-
InChIKeySJSJBAMCFZKQPI-BZZOAKBMSA-N
XLogP4.60
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 2151170
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 2151172
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 3453986
N-(4-methoxyphenyl)-3-methyl-1,3-benzothiazol-2-imine
CID 838384
N-(2-methoxyphenyl)-N-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)amine
CID 838385
1-(2-Ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
CID 3570121
(E)-1-(6-ethoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)-3-(p-methoxyphenyl)urea
CID 4127365
1-{[(2Z)-3-methyl-1,3-benzothiazol-2(3H)-ylidene]amino}-3-phenoxypropan-2-ol
CID 657969
(Z)-1-(2-(methylimino)benzo[d]thiazol-3(2H)-yl)-3-phenoxypropan-2-ol
CID 658151
1-[2-(2-Hydroxy-3-phenoxy-propylimino)-benzothiazol-3-yl]-3-phenoxy-propan-2-ol
CID 3108116
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 2151173
3-[3-(4-Phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 10789056

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (CID 14575957) is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine is Cn1/c(=N/C2CCN(CCCCOc3ccc(F)cc3)CC2)sc2ccccc21.
What is the InChIKey of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is SJSJBAMCFZKQPI-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H28FN3OS/c1-26-21-6-2-3-7-22(21)29-23(26)25-19-12-15-27(16-13-19)14-4-5-17-28-20-10-8-18(24)9-11-20/h2-3,6-11,19H,4-5,12-17H2,1H3/b25-23-.
What are the key properties of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 413.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 14575957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).