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

C30H34FN3O9S — CID 67925705

IUPACbis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCOc3cccc(F)c3)CC2)sc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H26FN3OS.2C4H4O4/c1-25-20-8-2-3-9-21(20)28-22(25)24-18-10-13-26(14-11-18)12-5-15-27-19-7-4-6-17(23)16-19;2*5-3(6)1-2-4(7)8/h2-4,6-9,16,18H,5,10-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b24-22-;;
InChIKeyWZBPBNJRQPZHEZ-PYMCRZDISA-N
MW631.68 g/mol
LogP3.64
Rot. Bonds10

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

bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 67925705) has the molecular formula C30H34FN3O9S and a molecular weight of 631.68 g/mol. Its IUPAC name is bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Namebis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID67925705
Molecular FormulaC30H34FN3O9S
Molecular Weight631.68 g/mol
Exact Mass631.20
IUPAC Namebis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCOc3cccc(F)c3)CC2)sc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H26FN3OS.2C4H4O4/c1-25-20-8-2-3-9-21(20)28-22(25)24-18-10-13-26(14-11-18)12-5-15-27-19-7-4-6-17(23)16-19;2*5-3(6)1-2-4(7)8/h2-4,6-9,16,18H,5,10-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b24-22-;;
InChIKeyWZBPBNJRQPZHEZ-PYMCRZDISA-N
XLogP3.64
TPSA178.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(Z)-but-2-enedioic acid;N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
CID 162330340
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908348
1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 110136356
but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70196852
[1-[3-[3-(dibutylamino)phenoxy]propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697538
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
CID 70392622

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (CID 67925705) is bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine is Cn1/c(=N/C2CCN(CCCOc3cccc(F)c3)CC2)sc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is WZBPBNJRQPZHEZ-PYMCRZDISA-N. The full InChI is InChI=1S/C22H26FN3OS.2C4H4O4/c1-25-20-8-2-3-9-21(20)28-22(25)24-18-10-13-26(14-11-18)12-5-15-27-19-7-4-6-17(23)16-19;2*5-3(6)1-2-4(7)8/h2-4,6-9,16,18H,5,10-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b24-22-;;.
What are the key properties of bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 631.68 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 67925705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).