(Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine

C27H32FN3O5S — CID 162330340

IUPAC(Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCCOc3ccc(F)cc3)CC2)sc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H28FN3OS.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,6-11,19H,4-5,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b25-23-;2-1-
InChIKeyBQHHSCZKNHOZFP-BDVUFEMKSA-N
MW529.63 g/mol
LogP4.32
Rot. Bonds9

About (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine

(Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 162330340) has the molecular formula C27H32FN3O5S and a molecular weight of 529.63 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID162330340
Molecular FormulaC27H32FN3O5S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Name(Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCCOc3ccc(F)cc3)CC2)sc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H28FN3OS.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,6-11,19H,4-5,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b25-23-;2-1-
InChIKeyBQHHSCZKNHOZFP-BDVUFEMKSA-N
XLogP4.32
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
CID 67925705
3-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-imine
CID 14576036
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
CID 70392622
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 95812788
4-[bis(4-fluorophenyl)methyl]-1-(4-phenoxybutyl)piperidine
CID 14407082
4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
CID 54320445
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (CID 162330340) is (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for (Z)-but-2-enedioic acid;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.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is BQHHSCZKNHOZFP-BDVUFEMKSA-N. The full InChI is InChI=1S/C23H28FN3OS.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,6-11,19H,4-5,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b25-23-;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
(Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 529.63 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 162330340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).