(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine

C29H35N3O9S — CID 86742980

IUPAC(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCC3CCN(CC4COc5ccccc5O4)CC3)sc2c(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H31N3O5S.C4H4O4/c1-29-21-12-18-24(23(31-3)22(21)30-2)34-25(27-18)26-13-16-8-10-28(11-9-16)14-17-15-32-19-6-4-5-7-20(19)33-17;5-3(6)1-2-4(7)8/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNPDUUOZFMAGNOI-WLHGVMLRSA-N
MW601.68 g/mol
LogP4.00
Rot. Bonds10

About (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine

(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine (PubChem CID 86742980) has the molecular formula C29H35N3O9S and a molecular weight of 601.68 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine
PubChem CID86742980
Molecular FormulaC29H35N3O9S
Molecular Weight601.68 g/mol
Exact Mass601.21
IUPAC Name(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCC3CCN(CC4COc5ccccc5O4)CC3)sc2c(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H31N3O5S.C4H4O4/c1-29-21-12-18-24(23(31-3)22(21)30-2)34-25(27-18)26-13-16-8-10-28(11-9-16)14-17-15-32-19-6-4-5-7-20(19)33-17;5-3(6)1-2-4(7)8/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNPDUUOZFMAGNOI-WLHGVMLRSA-N
XLogP4.00
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine
CID 14048996
6-chloro-N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 14048988
but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 3059400
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 131933195
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 10741057
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide
CID 14049046
(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 118531901
2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7436023
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 21241617

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine (CID 86742980) is (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine is COc1cc2nc(NCC3CCN(CC4COc5ccccc5O4)CC3)sc2c(OC)c1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine?
The InChIKey is NPDUUOZFMAGNOI-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H31N3O5S.C4H4O4/c1-29-21-12-18-24(23(31-3)22(21)30-2)34-25(27-18)26-13-16-8-10-28(11-9-16)14-17-15-32-19-6-4-5-7-20(19)33-17;5-3(6)1-2-4(7)8/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine?
(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine has a molecular weight of 601.68 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 86742980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).