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

C25H31N3O5S — CID 14048996

IUPACN-[[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
InChIInChI=1S/C25H31N3O5S/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/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27)
InChIKeyVEBOUDUJDAQGRS-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.29
Rot. Bonds8

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

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 14048996) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 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 NameN-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine
PubChem CID14048996
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[[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
InChIInChI=1S/C25H31N3O5S/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/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27)
InChIKeyVEBOUDUJDAQGRS-UHFFFAOYSA-N
XLogP4.29
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
6-chloro-N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 14048988
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
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009
(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
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 124757868
2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7436023
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 131933195
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
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 10741057
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
CID 43817655

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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.
What is the InChIKey of 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 VEBOUDUJDAQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/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/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27).
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine?
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 485.61 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 14048996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).