but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol

C26H29N3O5S — CID 67925663

IUPACbut-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol
SMILESCN(c1nc2cc(O)ccc2s1)C1CCN(CC=Cc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H25N3OS.C4H4O4/c1-24(22-23-20-16-19(26)9-10-21(20)27-22)18-11-14-25(15-12-18)13-5-8-17-6-3-2-4-7-17;5-3(6)1-2-4(7)8/h2-10,16,18,26H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGKCUGCCRVVMMPT-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.33
Rot. Bonds7

About but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol

but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol (PubChem CID 67925663) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol
PubChem CID67925663
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Namebut-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol
SMILESCN(c1nc2cc(O)ccc2s1)C1CCN(CC=Cc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H25N3OS.C4H4O4/c1-24(22-23-20-16-19(26)9-10-21(20)27-22)18-11-14-25(15-12-18)13-5-8-17-6-3-2-4-7-17;5-3(6)1-2-4(7)8/h2-10,16,18,26H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGKCUGCCRVVMMPT-UHFFFAOYSA-N
XLogP4.33
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 67925700
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 90605675
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
(2-cyclopropyl-6-methylpyrimidin-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 171148554
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
CID 163327121
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
2-cyclopropyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110414400

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol?
The IUPAC name of but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol (CID 67925663) is but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol.
What is the SMILES notation for but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol?
The canonical SMILES for but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol is CN(c1nc2cc(O)ccc2s1)C1CCN(CC=Cc2ccccc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol?
The InChIKey is GKCUGCCRVVMMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS.C4H4O4/c1-24(22-23-20-16-19(26)9-10-21(20)27-22)18-11-14-25(15-12-18)13-5-8-17-6-3-2-4-7-17;5-3(6)1-2-4(7)8/h2-10,16,18,26H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol?
but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol has a molecular weight of 495.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 67925663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).