N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine

C23H27N3O3S — CID 19749544

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine
SMILESc1cc(OCCNCC2CCN(c3nc4ccccc4s3)CC2)c2c(c1)OOCC2
InChIInChI=1S/C23H27N3O3S/c1-2-7-22-19(4-1)25-23(30-22)26-12-8-17(9-13-26)16-24-11-15-27-20-5-3-6-21-18(20)10-14-28-29-21/h1-7,17,24H,8-16H2
InChIKeyHFHGNMFCLPRKSB-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.05
Rot. Bonds7

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine (PubChem CID 19749544) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine
PubChem CID19749544
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine
SMILESc1cc(OCCNCC2CCN(c3nc4ccccc4s3)CC2)c2c(c1)OOCC2
InChIInChI=1S/C23H27N3O3S/c1-2-7-22-19(4-1)25-23(30-22)26-12-8-17(9-13-26)16-24-11-15-27-20-5-3-6-21-18(20)10-14-28-29-21/h1-7,17,24H,8-16H2
InChIKeyHFHGNMFCLPRKSB-UHFFFAOYSA-N
XLogP4.05
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine (CID 19749544) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine is c1cc(OCCNCC2CCN(c3nc4ccccc4s3)CC2)c2c(c1)OOCC2.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine?
The InChIKey is HFHGNMFCLPRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-7-22-19(4-1)25-23(30-22)26-12-8-17(9-13-26)16-24-11-15-27-20-5-3-6-21-18(20)10-14-28-29-21/h1-7,17,24H,8-16H2.
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine has a molecular weight of 425.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine is sourced from PubChem (CID 19749544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).